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},
stereo {
tetrahedral {
center 311,
above 36,
top 316,
bottom 321,
below 566,
parity any,
type tetrahedral
},
tetrahedral {
center 312,
above 37,
top 317,
bottom 322,
below 567,
parity any,
type tetrahedral
},
tetrahedral {
center 313,
above 38,
top 319,
bottom 324,
below 568,
parity any,
type tetrahedral
},
tetrahedral {
center 314,
above 39,
top 320,
bottom 325,
below 569,
parity any,
type tetrahedral
},
tetrahedral {
center 315,
above 40,
top 323,
bottom 327,
below 570,
parity any,
type tetrahedral
},
tetrahedral {
center 316,
above 27,
top 311,
bottom 348,
below 571,
parity any,
type tetrahedral
},
tetrahedral {
center 317,
above 28,
top 312,
bottom 349,
below 572,
parity any,
type tetrahedral
},
tetrahedral {
center 318,
above 41,
top 328,
bottom 329,
below 573,
parity any,
type tetrahedral
},
tetrahedral {
center 319,
above 29,
top 313,
bottom 350,
below 574,
parity any,
type tetrahedral
},
tetrahedral {
center 320,
above 30,
top 314,
bottom 353,
below 575,
parity any,
type tetrahedral
},
tetrahedral {
center 321,
above 51,
top 311,
bottom 330,
below 576,
parity any,
type tetrahedral
},
tetrahedral {
center 322,
above 52,
top 312,
bottom 331,
below 577,
parity any,
type tetrahedral
},
tetrahedral {
center 323,
above 31,
top 315,
bottom 354,
below 578,
parity any,
type tetrahedral
},
tetrahedral {
center 324,
above 53,
top 313,
bottom 332,
below 579,
parity any,
type tetrahedral
},
tetrahedral {
center 325,
above 55,
top 314,
bottom 334,
below 580,
parity any,
type tetrahedral
},
tetrahedral {
center 326,
above 42,
top 333,
bottom 336,
below 581,
parity any,
type tetrahedral
},
tetrahedral {
center 327,
above 57,
top 315,
bottom 335,
below 582,
parity any,
type tetrahedral
},
tetrahedral {
center 328,
above 32,
top 318,
bottom 355,
below 583,
parity any,
type tetrahedral
},
tetrahedral {
center 329,
above 60,
top 318,
bottom 338,
below 584,
parity any,
type tetrahedral
},
tetrahedral {
center 330,
above 27,
top 217,
bottom 321,
below 585,
parity any,
type tetrahedral
},
tetrahedral {
center 331,
above 28,
top 218,
bottom 322,
below 586,
parity any,
type tetrahedral
},
tetrahedral {
center 332,
above 29,
top 219,
bottom 324,
below 587,
parity any,
type tetrahedral
},
tetrahedral {
center 333,
above 33,
top 326,
bottom 357,
below 588,
parity any,
type tetrahedral
},
tetrahedral {
center 334,
above 30,
top 220,
bottom 325,
below 589,
parity any,
type tetrahedral
},
tetrahedral {
center 335,
above 31,
top 221,
bottom 327,
below 590,
parity any,
type tetrahedral
},
tetrahedral {
center 336,
above 61,
top 326,
bottom 339,
below 591,
parity any,
type tetrahedral
},
tetrahedral {
center 337,
above 43,
top 340,
bottom 341,
below 592,
parity any,
type tetrahedral
},
tetrahedral {
center 338,
above 32,
top 222,
bottom 329,
below 593,
parity any,
type tetrahedral
},
tetrahedral {
center 339,
above 33,
top 223,
bottom 336,
below 594,
parity any,
type tetrahedral
},
tetrahedral {
center 340,
above 34,
top 337,
bottom 359,
below 595,
parity any,
type tetrahedral
},
tetrahedral {
center 341,
above 63,
top 337,
bottom 343,
below 596,
parity any,
type tetrahedral
},
tetrahedral {
center 342,
above 45,
top 344,
bottom 345,
below 597,
parity any,
type tetrahedral
},
tetrahedral {
center 343,
above 34,
top 224,
bottom 341,
below 598,
parity any,
type tetrahedral
},
tetrahedral {
center 344,
above 35,
top 342,
bottom 361,
below 599,
parity any,
type tetrahedral
},
tetrahedral {
center 345,
above 65,
top 342,
bottom 346,
below 600,
parity any,
type tetrahedral
},
tetrahedral {
center 346,
above 35,
top 225,
bottom 345,
below 601,
parity any,
type tetrahedral
},
tetrahedral {
center 347,
above 58,
top 351,
bottom 352,
below 602,
parity any,
type tetrahedral
},
tetrahedral {
center 351,
above 44,
top 347,
bottom 364,
below 609,
parity any,
type tetrahedral
},
tetrahedral {
center 352,
above 67,
top 347,
bottom 356,
below 610,
parity any,
type tetrahedral
},
tetrahedral {
center 356,
above 44,
top 226,
bottom 352,
below 617,
parity any,
type tetrahedral
},
tetrahedral {
center 358,
above 66,
top 360,
bottom 362,
below 620,
parity any,
type tetrahedral
},
tetrahedral {
center 360,
above 54,
top 358,
bottom 366,
below 623,
parity any,
type tetrahedral
},
tetrahedral {
center 362,
above 72,
top 358,
bottom 363,
below 626,
parity any,
type tetrahedral
},
tetrahedral {
center 363,
above 54,
top 227,
bottom 362,
below 627,
parity any,
type tetrahedral
},
tetrahedral {
center 365,
above 71,
top 367,
bottom 368,
below 630,
parity any,
type tetrahedral
},
tetrahedral {
center 367,
above 103,
top 365,
bottom 372,
below 638,
parity any,
type tetrahedral
},
tetrahedral {
center 368,
above 69,
top 365,
bottom 431,
below 640,
parity any,
type tetrahedral
},
tetrahedral {
center 372,
above 69,
top 228,
bottom 367,
below 642,
parity any,
type tetrahedral
},
tetrahedral {
center 377,
above 88,
top 385,
bottom 394,
below 644,
parity any,
type tetrahedral
},
tetrahedral {
center 378,
above 89,
top 387,
bottom 395,
below 645,
parity any,
type tetrahedral
},
tetrahedral {
center 379,
above 91,
top 388,
bottom 396,
below 646,
parity any,
type tetrahedral
},
tetrahedral {
center 380,
above 92,
top 392,
bottom 399,
below 647,
parity any,
type tetrahedral
},
tetrahedral {
center 381,
above 94,
top 393,
bottom 400,
below 648,
parity any,
type tetrahedral
},
tetrahedral {
center 385,
above 73,
top 377,
bottom 437,
below 652,
parity any,
type tetrahedral
},
tetrahedral {
center 387,
above 74,
top 378,
bottom 438,
below 653,
parity any,
type tetrahedral
},
tetrahedral {
center 388,
above 75,
top 379,
bottom 439,
below 656,
parity any,
type tetrahedral
},
tetrahedral {
center 389,
above 97,
top 401,
bottom 404,
below 657,
parity any,
type tetrahedral
},
tetrahedral {
center 392,
above 76,
top 380,
bottom 440,
below 659,
parity any,
type tetrahedral
},
tetrahedral {
center 393,
above 77,
top 381,
bottom 441,
below 660,
parity any,
type tetrahedral
},
tetrahedral {
center 394,
above 118,
top 377,
bottom 406,
below 661,
parity any,
type tetrahedral
},
tetrahedral {
center 395,
above 119,
top 378,
bottom 407,
below 662,
parity any,
type tetrahedral
},
tetrahedral {
center 396,
above 121,
top 379,
bottom 408,
below 663,
parity any,
type tetrahedral
},
tetrahedral {
center 398,
above 102,
top 403,
bottom 410,
below 665,
parity any,
type tetrahedral
},
tetrahedral {
center 399,
above 123,
top 380,
bottom 411,
below 666,
parity any,
type tetrahedral
},
tetrahedral {
center 400,
above 125,
top 381,
bottom 412,
below 667,
parity any,
type tetrahedral
},
tetrahedral {
center 401,
above 78,
top 389,
bottom 447,
below 668,
parity any,
type tetrahedral
},
tetrahedral {
center 403,
above 79,
top 398,
bottom 448,
below 670,
parity any,
type tetrahedral
},
tetrahedral {
center 404,
above 129,
top 389,
bottom 414,
below 671,
parity any,
type tetrahedral
},
tetrahedral {
center 406,
above 73,
top 237,
bottom 394,
below 672,
parity any,
type tetrahedral
},
tetrahedral {
center 407,
above 74,
top 239,
bottom 395,
below 673,
parity any,
type tetrahedral
},
tetrahedral {
center 408,
above 75,
top 241,
bottom 396,
below 674,
parity any,
type tetrahedral
},
tetrahedral {
center 409,
above 104,
top 415,
bottom 417,
below 675,
parity any,
type tetrahedral
},
tetrahedral {
center 410,
above 130,
top 398,
bottom 416,
below 676,
parity any,
type tetrahedral
},
tetrahedral {
center 411,
above 76,
top 245,
bottom 399,
below 677,
parity any,
type tetrahedral
},
tetrahedral {
center 412,
above 77,
top 247,
bottom 400,
below 678,
parity any,
type tetrahedral
},
tetrahedral {
center 414,
above 78,
top 249,
bottom 404,
below 680,
parity any,
type tetrahedral
},
tetrahedral {
center 415,
above 84,
top 409,
bottom 454,
below 682,
parity any,
type tetrahedral
},
tetrahedral {
center 416,
above 79,
top 251,
bottom 410,
below 683,
parity any,
type tetrahedral
},
tetrahedral {
center 417,
above 132,
top 409,
bottom 427,
below 684,
parity any,
type tetrahedral
},
tetrahedral {
center 418,
above 112,
top 423,
bottom 429,
below 685,
parity any,
type tetrahedral
},
tetrahedral {
center 423,
above 87,
top 418,
bottom 457,
below 687,
parity any,
type tetrahedral
},
tetrahedral {
center 427,
above 84,
top 253,
bottom 417,
below 688,
parity any,
type tetrahedral
},
tetrahedral {
center 429,
above 135,
top 418,
bottom 432,
below 689,
parity any,
type tetrahedral
},
tetrahedral {
center 432,
above 87,
top 256,
bottom 429,
below 690,
parity any,
type tetrahedral
},
tetrahedral {
center 433,
above 127,
top 442,
bottom 444,
below 693,
parity any,
type tetrahedral
},
tetrahedral {
center 436,
above 106,
top 443,
bottom 459,
below 696,
parity any,
type tetrahedral
},
tetrahedral {
center 442,
above 108,
top 433,
bottom 470,
below 707,
parity any,
type tetrahedral
},
tetrahedral {
center 443,
above 139,
top 436,
bottom 449,
below 708,
parity any,
type tetrahedral
},
tetrahedral {
center 444,
above 140,
top 433,
bottom 451,
below 709,
parity any,
type tetrahedral
},
tetrahedral {
center 449,
above 143,
top 443,
bottom 450,
below 714,
parity any,
type tetrahedral
},
tetrahedral {
center 450,
above 106,
top 257,
bottom 449,
below 715,
parity any,
type tetrahedral
},
tetrahedral {
center 451,
above 108,
top 260,
bottom 444,
below 716,
parity any,
type tetrahedral
},
tetrahedral {
center 452,
above 137,
top 455,
bottom 458,
below 721,
parity any,
type tetrahedral
},
tetrahedral {
center 455,
above 124,
top 452,
bottom 472,
below 727,
parity any,
type tetrahedral
},
tetrahedral {
center 458,
above 148,
top 452,
bottom 460,
below 730,
parity any,
type tetrahedral
},
tetrahedral {
center 460,
above 124,
top 269,
bottom 458,
below 735,
parity any,
type tetrahedral
},
tetrahedral {
center 473,
above 147,
top 476,
bottom 477,
below 743,
parity any,
type tetrahedral
},
tetrahedral {
center 476,
above 172,
top 473,
bottom 484,
below 751,
parity any,
type tetrahedral
},
tetrahedral {
center 477,
above 144,
top 473,
bottom 511,
below 752,
parity any,
type tetrahedral
},
tetrahedral {
center 484,
above 144,
top 275,
bottom 476,
below 760,
parity any,
type tetrahedral
},
tetrahedral {
center 510,
above 170,
top 513,
bottom 523,
below 791,
parity any,
type tetrahedral
},
tetrahedral {
center 513,
above 192,
top 510,
bottom 515,
below 795,
parity any,
type tetrahedral
},
tetrahedral {
center 515,
above 194,
top 513,
bottom 517,
below 797,
parity any,
type tetrahedral
},
tetrahedral {
center 517,
above 170,
top 288,
bottom 515,
below 799,
parity any,
type tetrahedral
},
tetrahedral {
center 558,
above 213,
top 559,
bottom 560,
below 868,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 559,
above 214,
top 561,
bottom 558,
below 869,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 560,
above 212,
top 558,
bottom 562,
below 870,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 561,
above 212,
top 307,
bottom 559,
below 871,
parity clockwise,
type tetrahedral
}
},
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242,
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331,
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379,
380,
381,
385,
387,
388,
389,
391,
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393,
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537,
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547,
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544,
549,
552,
550,
555,
556,
557,
213,
214,
562,
307
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}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2019.01.04"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 239, 10, 2 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
implementation "E_NHACCEPTORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 218
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 86
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 155
},
{
urn {
label "Fingerprint",
name "SubStructure Keys",
datatype fingerprint,
parameters "extended 2",
implementation "E_SCREEN",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value binary '00000371F07FFE03800000000000000000000000000162C58B162040
8102000000004001FE00001E0018082000081CE1970605B017CC1710AA412777748090802F1792
A01D5081B8545083580A40C8201E40880F1F22D300E0F030020000000000000000000000000000
000000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "[5-(4-amino-2-oxo-pyrimidin-1-yl)-2-[[[5-(4-amino-2-oxo-py
rimidin-1-yl)-2-[[[5-(4-amino-2-oxo-pyrimidin-1-yl)-2-[[[5-(4-amino-2-oxo-pyri
midin-1-yl)-2-[[[5-(4-amino-2-oxo-pyrimidin-1-yl)-2-[[[5-(4-amino-2-oxo-pyrimi
din-1-yl)-2-[[[5-(4-amino-2-oxo-pyrimidin-1-yl)-2-[[[5-(4-amino-2-oxo-pyrimidi
n-1-yl)-2-[[[5-(4-amino-2-oxo-pyrimidin-1-yl)-2-[[[5-(4-amino-2-oxo-pyrimidin-
1-yl)-2-[[[5-(4-amino-2-oxo-pyrimidin-1-yl)-2-[[[5-(4-amino-2-oxo-pyrimidin-1-
yl)-4-hydroxy-2-(phosphonooxymethyl)tetrahydrofuran-3-yl]oxy-hydroxy-phosphory
l]oxymethyl]-4-hydroxy-tetrahydrofuran-3-yl]oxy-hydroxy-phosphoryl]oxymethyl]-
4-hydroxy-tetrahydrofuran-3-yl]oxy-hydroxy-phosphoryl]oxymethyl]-4-hydroxy-tet
rahydrofuran-3-yl]oxy-hydroxy-phosphoryl]oxymethyl]-4-hydroxy-tetrahydrofuran-
3-yl]oxy-hydroxy-phosphoryl]oxymethyl]-4-hydroxy-tetrahydrofuran-3-yl]oxy-hydr
oxy-phosphoryl]oxymethyl]-4-hydroxy-tetrahydrofuran-3-yl]oxy-hydroxy-phosphory
l]oxymethyl]-4-hydroxy-tetrahydrofuran-3-yl]oxy-hydroxy-phosphoryl]oxymethyl]-
4-hydroxy-tetrahydrofuran-3-yl]oxy-hydroxy-phosphoryl]oxymethyl]-4-hydroxy-tet
rahydrofuran-3-yl]oxy-hydroxy-phosphoryl]oxymethyl]-4-hydroxy-tetrahydrofuran-
3-yl]oxy-hydroxy-phosphoryl]oxymethyl]-4-hydroxy-tetrahydrofuran-3-yl]
[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl
hydrogen
phosphate;1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-y
l]-1,2,4-triazole-3-carboxamide;[3-[[3-[[3-[[3-[[3-[[3-[[3-[[3-[[3-[[3-[[3-[[3
,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)tetrahydrofuran-2-yl]methoxy-hydroxy-phosp
horyl]oxy-4-hydroxy-5-(6-oxo-1H-purin-9-yl)tetrahydrofuran-2-yl]methoxy-hydrox
y-phosphoryl]oxy-4-hydroxy-5-(6-oxo-1H-purin-9-yl)tetrahydrofuran-2-yl]methoxy
-hydroxy-phosphoryl]oxy-4-hydroxy-5-(6-oxo-1H-purin-9-yl)tetrahydrofuran-2-yl]
methoxy-hydroxy-phosphoryl]oxy-4-hydroxy-5-(6-oxo-1H-purin-9-yl)tetrahydrofura
n-2-yl]methoxy-hydroxy-phosphoryl]oxy-4-hydroxy-5-(6-oxo-1H-purin-9-yl)tetrahy
drofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-4-hydroxy-5-(6-oxo-1H-purin-9-yl)
tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-4-hydroxy-5-(6-oxo-1H-puri
n-9-yl)tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-4-hydroxy-5-(6-oxo-
1H-purin-9-yl)tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-4-hydroxy-5-
(6-oxo-1H-purin-9-yl)tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-4-hyd
roxy-5-(6-oxo-1H-purin-9-yl)tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]ox
y-4-hydroxy-5-(6-oxo-1H-purin-9-yl)tetrahydrofuran-2-yl]methyl
[4-hydroxy-5-(6-oxo-1H-purin-9-yl)-2-(phosphonooxymethyl)tetrahydrofuran-3-yl
] hydrogen phosphate"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "[5-(4-amino-2-oxo-1-pyrimidinyl)-2-[[[5-(4-amino-2-oxo-1-p
yrimidinyl)-2-[[[5-(4-amino-2-oxo-1-pyrimidinyl)-2-[[[5-(4-amino-2-oxo-1-pyrim
idinyl)-2-[[[5-(4-amino-2-oxo-1-pyrimidinyl)-2-[[[5-(4-amino-2-oxo-1-pyrimidin
yl)-2-[[[5-(4-amino-2-oxo-1-pyrimidinyl)-2-[[[5-(4-amino-2-oxo-1-pyrimidinyl)-
2-[[[5-(4-amino-2-oxo-1-pyrimidinyl)-2-[[[5-(4-amino-2-oxo-1-pyrimidinyl)-2-[[
[5-(4-amino-2-oxo-1-pyrimidinyl)-2-[[[5-(4-amino-2-oxo-1-pyrimidinyl)-4-hydrox
y-2-(phosphonooxymethyl)-3-oxolanyl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxy
-3-oxolanyl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxy-3-oxolanyl]oxy-hydroxyp
hosphoryl]oxymethyl]-4-hydroxy-3-oxolanyl]oxy-hydroxyphosphoryl]oxymethyl]-4-h
ydroxy-3-oxolanyl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxy-3-oxolanyl]oxy-hy
droxyphosphoryl]oxymethyl]-4-hydroxy-3-oxolanyl]oxy-hydroxyphosphoryl]oxymethy
l]-4-hydroxy-3-oxolanyl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxy-3-oxolanyl]
oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxy-3-oxolanyl]oxy-hydroxyphosphoryl]ox
ymethyl]-4-hydroxy-3-oxolanyl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxy-3-oxo
lanyl] [5-(2,4-dioxo-1-pyrimidinyl)-3,4-dihydroxy-2-oxolanyl]methyl hydrogen
phosphate;1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-oxolanyl]-1,2,4-
triazole-3-carboxamide;[3-[[3-[[3-[[3-[[3-[[3-[[3-[[3-[[3-[[3-[[3-[[3,4-dihydr
oxy-5-(6-oxo-1H-purin-9-yl)-2-oxolanyl]methoxy-hydroxyphosphoryl]oxy-4-hydroxy
-5-(6-oxo-1H-purin-9-yl)-2-oxolanyl]methoxy-hydroxyphosphoryl]oxy-4-hydroxy-5-
(6-oxo-1H-purin-9-yl)-2-oxolanyl]methoxy-hydroxyphosphoryl]oxy-4-hydroxy-5-(6-
oxo-1H-purin-9-yl)-2-oxolanyl]methoxy-hydroxyphosphoryl]oxy-4-hydroxy-5-(6-oxo
-1H-purin-9-yl)-2-oxolanyl]methoxy-hydroxyphosphoryl]oxy-4-hydroxy-5-(6-oxo-1H
-purin-9-yl)-2-oxolanyl]methoxy-hydroxyphosphoryl]oxy-4-hydroxy-5-(6-oxo-1H-pu
rin-9-yl)-2-oxolanyl]methoxy-hydroxyphosphoryl]oxy-4-hydroxy-5-(6-oxo-1H-purin
-9-yl)-2-oxolanyl]methoxy-hydroxyphosphoryl]oxy-4-hydroxy-5-(6-oxo-1H-purin-9-
yl)-2-oxolanyl]methoxy-hydroxyphosphoryl]oxy-4-hydroxy-5-(6-oxo-1H-purin-9-yl)
-2-oxolanyl]methoxy-hydroxyphosphoryl]oxy-4-hydroxy-5-(6-oxo-1H-purin-9-yl)-2-
oxolanyl]methoxy-hydroxyphosphoryl]oxy-4-hydroxy-5-(6-oxo-1H-purin-9-yl)-2-oxo
lanyl]methyl
[4-hydroxy-5-(6-oxo-1H-purin-9-yl)-2-(phosphonooxymethyl)-3-oxolanyl]
hydrogen phosphate"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "[5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[5-(4-amino-2-oxopyri
midin-1-yl)-2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[5-(4-amino-2-oxopyrimidi
n-1-yl)-2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[5-(4-amino-2-oxopyrimidin-1-
yl)-2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-
2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-2-[[
[5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-4-hydrox
y-2-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxy
oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl]oxy-hydroxyp
hosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-h
ydroxyoxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl]oxy-hy
droxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl]oxy-hydroxyphosphoryl]oxymethy
l]-4-hydroxyoxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl]
oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl]oxy-hydroxyphosphoryl]ox
ymethyl]-4-hydroxyoxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan
-3-yl] [5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen
phosphate;1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydro
xymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboxamide;[3-[[3-[[3-[[3-[[3-[[3-[[3-
[[3-[[3-[[3-[[3-[[3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]meth
oxy-hydroxyphosphoryl]oxy-4-hydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]
methoxy-hydroxyphosphoryl]oxy-4-hydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2
-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxy-5-(6-oxo-1H-purin-9-yl)oxol
an-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxy-5-(6-oxo-1H-purin-9-yl)
oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxy-5-(6-oxo-1H-purin-9
-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxy-5-(6-oxo-1H-pur
in-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxy-5-(6-oxo-1H
-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxy-5-(6-oxo-1H
-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxy-5-(6-oxo-1
H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxy-5-(6-o
xo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxy-5-
(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl
[4-hydroxy-5-(6-oxo-1H-purin-9-yl)-2-(phosphonooxymethyl)oxolan-3-yl]
hydrogen phosphate"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "[5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[5-(4-amino-2-oxopyri
midin-1-yl)-2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[5-(4-amino-2-oxopyrimidi
n-1-yl)-2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[5-(4-amino-2-oxopyrimidin-1-
yl)-2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-
2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-2-[[
[5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-4-hydrox
y-2-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxy
oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl]oxy-hydroxyp
hosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-h
ydroxyoxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl]oxy-hy
droxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl]oxy-hydroxyphosphoryl]oxymethy
l]-4-hydroxyoxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl]
oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl]oxy-hydroxyphosphoryl]ox
ymethyl]-4-hydroxyoxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan
-3-yl] [5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen
phosphate;1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-
triazole-3-carboxamide;[3-[[3-[[3-[[3-[[3-[[3-[[3-[[3-[[3-[[3-[[3-[[3,4-dihydr
oxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxy
-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxy-5-
(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxy-5-(6-
oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxy-5-(6-oxo
-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxy-5-(6-oxo-1H
-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxy-5-(6-oxo-1H-pu
rin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxy-5-(6-oxo-1H-purin
-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxy-5-(6-oxo-1H-purin-9-
yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxy-5-(6-oxo-1H-purin-9-yl)
oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxy-5-(6-oxo-1H-purin-9-yl)oxo
lan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxy-5-(6-oxo-1H-purin-9-yl)oxolan
-2-yl]methyl
[4-hydroxy-5-(6-oxo-1H-purin-9-yl)-2-(phosphonooxymethyl)oxolan-3-yl]
hydrogen phosphate"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "[5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-2-[[[5-(4-aza
nyl-2-oxidanylidene-pyrimidin-1-yl)-2-[[[5-(4-azanyl-2-oxidanylidene-pyrimidin
-1-yl)-2-[[[5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-2-[[[5-(4-azanyl-2-oxi
danylidene-pyrimidin-1-yl)-2-[[[5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-2-
[[[5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-2-[[[5-(4-azanyl-2-oxidanyliden
e-pyrimidin-1-yl)-2-[[[5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-2-[[[5-(4-a
zanyl-2-oxidanylidene-pyrimidin-1-yl)-2-[[[5-(4-azanyl-2-oxidanylidene-pyrimid
in-1-yl)-2-[[[5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-4-oxidanyl-2-(phosph
onooxymethyl)oxolan-3-yl]oxy-oxidanyl-phosphoryl]oxymethyl]-4-oxidanyl-oxolan-
3-yl]oxy-oxidanyl-phosphoryl]oxymethyl]-4-oxidanyl-oxolan-3-yl]oxy-oxidanyl-ph
osphoryl]oxymethyl]-4-oxidanyl-oxolan-3-yl]oxy-oxidanyl-phosphoryl]oxymethyl]-
4-oxidanyl-oxolan-3-yl]oxy-oxidanyl-phosphoryl]oxymethyl]-4-oxidanyl-oxolan-3-
yl]oxy-oxidanyl-phosphoryl]oxymethyl]-4-oxidanyl-oxolan-3-yl]oxy-oxidanyl-phos
phoryl]oxymethyl]-4-oxidanyl-oxolan-3-yl]oxy-oxidanyl-phosphoryl]oxymethyl]-4-
oxidanyl-oxolan-3-yl]oxy-oxidanyl-phosphoryl]oxymethyl]-4-oxidanyl-oxolan-3-yl
]oxy-oxidanyl-phosphoryl]oxymethyl]-4-oxidanyl-oxolan-3-yl]oxy-oxidanyl-phosph
oryl]oxymethyl]-4-oxidanyl-oxolan-3-yl]
[5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl
hydrogen
phosphate;[3-[[3-[[3-[[3-[[3-[[3-[[3-[[3-[[3-[[3-[[3-[[3,4-bis(oxidanyl)-5-(6
-oxidanylidene-1H-purin-9-yl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-4-oxi
danyl-5-(6-oxidanylidene-1H-purin-9-yl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl
]oxy-4-oxidanyl-5-(6-oxidanylidene-1H-purin-9-yl)oxolan-2-yl]methoxy-oxidanyl-
phosphoryl]oxy-4-oxidanyl-5-(6-oxidanylidene-1H-purin-9-yl)oxolan-2-yl]methoxy
-oxidanyl-phosphoryl]oxy-4-oxidanyl-5-(6-oxidanylidene-1H-purin-9-yl)oxolan-2-
yl]methoxy-oxidanyl-phosphoryl]oxy-4-oxidanyl-5-(6-oxidanylidene-1H-purin-9-yl
)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-4-oxidanyl-5-(6-oxidanylidene-1H-
purin-9-yl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-4-oxidanyl-5-(6-oxidany
lidene-1H-purin-9-yl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-4-oxidanyl-5-
(6-oxidanylidene-1H-purin-9-yl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-4-o
xidanyl-5-(6-oxidanylidene-1H-purin-9-yl)oxolan-2-yl]methoxy-oxidanyl-phosphor
yl]oxy-4-oxidanyl-5-(6-oxidanylidene-1H-purin-9-yl)oxolan-2-yl]methoxy-oxidany
l-phosphoryl]oxy-4-oxidanyl-5-(6-oxidanylidene-1H-purin-9-yl)oxolan-2-yl]methy
l
[4-oxidanyl-5-(6-oxidanylidene-1H-purin-9-yl)-2-(phosphonooxymethyl)oxolan-3-
yl] hydrogen
phosphate;1-[(2R,3R,4S,5R)-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]-1,
2,4-triazole-3-carboxamide"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "[5-(4-amino-2-keto-pyrimidin-1-yl)-2-[[[5-(4-amino-2-keto-
pyrimidin-1-yl)-2-[[[5-(4-amino-2-keto-pyrimidin-1-yl)-2-[[[5-(4-amino-2-keto-
pyrimidin-1-yl)-2-[[[5-(4-amino-2-keto-pyrimidin-1-yl)-2-[[[5-(4-amino-2-keto-
pyrimidin-1-yl)-2-[[[5-(4-amino-2-keto-pyrimidin-1-yl)-2-[[[5-(4-amino-2-keto-
pyrimidin-1-yl)-2-[[[5-(4-amino-2-keto-pyrimidin-1-yl)-2-[[[5-(4-amino-2-keto-
pyrimidin-1-yl)-2-[[[5-(4-amino-2-keto-pyrimidin-1-yl)-2-[[[5-(4-amino-2-keto-
pyrimidin-1-yl)-4-hydroxy-2-(phosphonooxymethyl)tetrahydrofuran-3-yl]oxy-hydro
xy-phosphoryl]oxymethyl]-4-hydroxy-tetrahydrofuran-3-yl]oxy-hydroxy-phosphoryl
]oxymethyl]-4-hydroxy-tetrahydrofuran-3-yl]oxy-hydroxy-phosphoryl]oxymethyl]-4
-hydroxy-tetrahydrofuran-3-yl]oxy-hydroxy-phosphoryl]oxymethyl]-4-hydroxy-tetr
ahydrofuran-3-yl]oxy-hydroxy-phosphoryl]oxymethyl]-4-hydroxy-tetrahydrofuran-3
-yl]oxy-hydroxy-phosphoryl]oxymethyl]-4-hydroxy-tetrahydrofuran-3-yl]oxy-hydro
xy-phosphoryl]oxymethyl]-4-hydroxy-tetrahydrofuran-3-yl]oxy-hydroxy-phosphoryl
]oxymethyl]-4-hydroxy-tetrahydrofuran-3-yl]oxy-hydroxy-phosphoryl]oxymethyl]-4
-hydroxy-tetrahydrofuran-3-yl]oxy-hydroxy-phosphoryl]oxymethyl]-4-hydroxy-tetr
ahydrofuran-3-yl]oxy-hydroxy-phosphoryl]oxymethyl]-4-hydroxy-tetrahydrofuran-3
-yl] [5-(2,4-diketopyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl
hydrogen
phosphate;[3-[[3-[[3-[[3-[[3-[[3-[[3-[[3-[[3-[[3-[[3-[[3,4-dihydroxy-5-(6-ket
o-1H-purin-9-yl)tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-4-hydroxy-
5-(6-keto-1H-purin-9-yl)tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-4-
hydroxy-5-(6-keto-1H-purin-9-yl)tetrahydrofuran-2-yl]methoxy-hydroxy-phosphory
l]oxy-4-hydroxy-5-(6-keto-1H-purin-9-yl)tetrahydrofuran-2-yl]methoxy-hydroxy-p
hosphoryl]oxy-4-hydroxy-5-(6-keto-1H-purin-9-yl)tetrahydrofuran-2-yl]methoxy-h
ydroxy-phosphoryl]oxy-4-hydroxy-5-(6-keto-1H-purin-9-yl)tetrahydrofuran-2-yl]m
ethoxy-hydroxy-phosphoryl]oxy-4-hydroxy-5-(6-keto-1H-purin-9-yl)tetrahydrofura
n-2-yl]methoxy-hydroxy-phosphoryl]oxy-4-hydroxy-5-(6-keto-1H-purin-9-yl)tetrah
ydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-4-hydroxy-5-(6-keto-1H-purin-9-y
l)tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-4-hydroxy-5-(6-keto-1H-p
urin-9-yl)tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-4-hydroxy-5-(6-k
eto-1H-purin-9-yl)tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-4-hydrox
y-5-(6-keto-1H-purin-9-yl)tetrahydrofuran-2-yl]methyl
[4-hydroxy-5-(6-keto-1H-purin-9-yl)-2-(phosphonooxymethyl)tetrahydrofuran-3-y
l] hydrogen
phosphate;1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methylol-tetrahydrofuran-2-yl]-1,2
,4-triazole-3-carboxamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C130H145N52O92P13.C117H157N38O93P13.C8H12N4O5/c18
3-66-40(250-118(67(66)184)170-27-157-53-92(170)131-14-144-105(53)197)1-238-276
(213,214)264-81-42(252-120(69(81)186)172-29-159-55-94(172)133-16-146-107(55)19
9)3-240-278(217,218)266-83-44(254-122(71(83)188)174-31-161-57-96(174)135-18-14
8-109(57)201)5-242-280(221,222)268-85-46(256-124(73(85)190)176-33-163-59-98(17
6)137-20-150-111(59)203)7-244-282(225,226)270-87-48(258-126(75(87)192)178-35-1
65-61-100(178)139-22-152-113(61)205)9-246-284(229,230)272-89-50(260-128(77(89)
194)180-37-167-63-102(180)141-24-154-115(63)207)11-248-286(233,234)274-91-52(2
62-130(79(91)196)182-39-169-65-104(182)143-26-156-117(65)209)13-249-287(235,23
6)273-90-51(261-129(78(90)195)181-38-168-64-103(181)142-25-155-116(64)208)12-2
47-285(231,232)271-88-49(259-127(76(88)193)179-36-166-62-101(179)140-23-153-11
4(62)206)10-245-283(227,228)269-86-47(257-125(74(86)191)177-34-164-60-99(177)1
38-21-151-112(60)204)8-243-281(223,224)267-84-45(255-123(72(84)189)175-32-162-
58-97(175)136-19-149-110(58)202)6-241-279(219,220)265-82-43(253-121(70(82)187)
173-30-160-56-95(173)134-17-147-108(56)200)4-239-277(215,216)263-80-41(2-237-2
75(210,211)212)251-119(68(80)185)171-28-158-54-93(171)132-15-145-106(54)198;11
8-53-1-14-143(105(171)130-53)93-68(159)80(41(225-93)28-211-249(184,185)186)237
-251(189,190)213-30-43-82(70(161)95(227-43)145-16-3-55(120)132-107(145)173)239
-253(193,194)215-32-45-84(72(163)97(229-45)147-18-5-57(122)134-109(147)175)241
-255(197,198)217-34-47-86(74(165)99(231-47)149-20-7-59(124)136-111(149)177)243
-257(201,202)219-36-49-88(76(167)101(233-49)151-22-9-61(126)138-113(151)179)24
5-259(205,206)221-38-51-90(78(169)103(235-51)153-24-11-63(128)140-115(153)181)
247-261(209,210)223-39-52-91(79(170)104(236-52)154-25-12-64(129)141-116(154)18
2)248-260(207,208)222-37-50-89(77(168)102(234-50)152-23-10-62(127)139-114(152)
180)246-258(203,204)220-35-48-87(75(166)100(232-48)150-21-8-60(125)137-112(150
)178)244-256(199,200)218-33-46-85(73(164)98(230-46)148-19-6-58(123)135-110(148
)176)242-254(195,196)216-31-44-83(71(162)96(228-44)146-17-4-56(121)133-108(146
)174)240-252(191,192)214-29-42-81(69(160)94(226-42)144-15-2-54(119)131-106(144
)172)238-250(187,188)212-27-40-66(157)67(158)92(224-40)155-26-13-65(156)142-11
7(155)183;9-6(16)7-10-2-12(11-7)8-5(15)4(14)3(1-13)17-8/h14-52,66-91,118-130,1
83-196H,1-13H2,(H,213,214)(H,215,216)(H,217,218)(H,219,220)(H,221,222)(H,223,2
24)(H,225,226)(H,227,228)(H,229,230)(H,231,232)(H,233,234)(H,235,236)(H,131,14
4,197)(H,132,145,198)(H,133,146,199)(H,134,147,200)(H,135,148,201)(H,136,149,2
02)(H,137,150,203)(H,138,151,204)(H,139,152,205)(H,140,153,206)(H,141,154,207)
(H,142,155,208)(H,143,156,209)(H2,210,211,212);1-26,40-52,66-104,157-170H,27-3
9H2,(H,187,188)(H,189,190)(H,191,192)(H,193,194)(H,195,196)(H,197,198)(H,199,2
00)(H,201,202)(H,203,204)(H,205,206)(H,207,208)(H,209,210)(H2,118,130,171)(H2,
119,131,172)(H2,120,132,173)(H2,121,133,174)(H2,122,134,175)(H2,123,135,176)(H
2,124,136,177)(H2,125,137,178)(H2,126,138,179)(H2,127,139,180)(H2,128,140,181)
(H2,129,141,182)(H,142,156,183)(H2,184,185,186);2-5,8,13-15H,1H2,(H2,9,16)/t;;
3-,4-,5-,8-/m..1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "ROZOHOVKZFLRFO-DJKZPLAASA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "8539.1043157"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C255H314N94O190P26"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "8541"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1=CN(C(=O)N=C1N)C2C(C(C(O2)COP(=O)(O)O)OP(=O)(O)OCC3C(C(C
(O3)N4C=CC(=NC4=O)N)O)OP(=O)(O)OCC5C(C(C(O5)N6C=CC(=NC6=O)N)O)OP(=O)(O)OCC7C(C
(C(O7)N8C=CC(=NC8=O)N)O)OP(=O)(O)OCC9C(C(C(O9)N1C=CC(=NC1=O)N)O)OP(=O)(O)OCC1C
(C(C(O1)N1C=CC(=NC1=O)N)O)OP(=O)(O)OCC1C(C(C(O1)N1C=CC(=NC1=O)N)O)OP(=O)(O)OCC
1C(C(C(O1)N1C=CC(=NC1=O)N)O)OP(=O)(O)OCC1C(C(C(O1)N1C=CC(=NC1=O)N)O)OP(=O)(O)O
CC1C(C(C(O1)N1C=CC(=NC1=O)N)O)OP(=O)(O)OCC1C(C(C(O1)N1C=CC(=NC1=O)N)O)OP(=O)(O
)OCC1C(C(C(O1)N1C=CC(=NC1=O)N)O)OP(=O)(O)OCC1C(C(C(O1)N1C=CC(=O)NC1=O)O)O)O.C1
=NC2=C(C(=O)N1)N=CN2C3C(C(C(O3)COP(=O)(O)OC4C(OC(C4O)N5C=NC6=C5N=CNC6=O)COP(=O
)(O)OC7C(OC(C7O)N8C=NC9=C8N=CNC9=O)COP(=O)(O)OC1C(OC(C1O)N1C=NC2=C1N=CNC2=O)CO
P(=O)(O)OC1C(OC(C1O)N1C=NC2=C1N=CNC2=O)COP(=O)(O)OC1C(OC(C1O)N1C=NC2=C1N=CNC2=
O)COP(=O)(O)OC1C(OC(C1O)N1C=NC2=C1N=CNC2=O)COP(=O)(O)OC1C(OC(C1O)N1C=NC2=C1N=C
NC2=O)COP(=O)(O)OC1C(OC(C1O)N1C=NC2=C1N=CNC2=O)COP(=O)(O)OC1C(OC(C1O)N1C=NC2=C
1N=CNC2=O)COP(=O)(O)OC1C(OC(C1O)N1C=NC2=C1N=CNC2=O)COP(=O)(O)OC1C(OC(C1O)N1C=N
C2=C1N=CNC2=O)COP(=O)(O)OC1C(OC(C1O)N1C=NC2=C1N=CNC2=O)COP(=O)(O)O)O)O.C1=NC(=
NN1C2C(C(C(O2)CO)O)O)C(=O)N"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1=CN(C(=O)N=C1N)C2C(C(C(O2)COP(=O)(O)O)OP(=O)(O)OCC3C(C(C
(O3)N4C=CC(=NC4=O)N)O)OP(=O)(O)OCC5C(C(C(O5)N6C=CC(=NC6=O)N)O)OP(=O)(O)OCC7C(C
(C(O7)N8C=CC(=NC8=O)N)O)OP(=O)(O)OCC9C(C(C(O9)N1C=CC(=NC1=O)N)O)OP(=O)(O)OCC1C
(C(C(O1)N1C=CC(=NC1=O)N)O)OP(=O)(O)OCC1C(C(C(O1)N1C=CC(=NC1=O)N)O)OP(=O)(O)OCC
1C(C(C(O1)N1C=CC(=NC1=O)N)O)OP(=O)(O)OCC1C(C(C(O1)N1C=CC(=NC1=O)N)O)OP(=O)(O)O
CC1C(C(C(O1)N1C=CC(=NC1=O)N)O)OP(=O)(O)OCC1C(C(C(O1)N1C=CC(=NC1=O)N)O)OP(=O)(O
)OCC1C(C(C(O1)N1C=CC(=NC1=O)N)O)OP(=O)(O)OCC1C(C(C(O1)N1C=CC(=O)NC1=O)O)O)O.C1
=NC2=C(C(=O)N1)N=CN2C3C(C(C(O3)COP(=O)(O)OC4C(OC(C4O)N5C=NC6=C5N=CNC6=O)COP(=O
)(O)OC7C(OC(C7O)N8C=NC9=C8N=CNC9=O)COP(=O)(O)OC1C(OC(C1O)N1C=NC2=C1N=CNC2=O)CO
P(=O)(O)OC1C(OC(C1O)N1C=NC2=C1N=CNC2=O)COP(=O)(O)OC1C(OC(C1O)N1C=NC2=C1N=CNC2=
O)COP(=O)(O)OC1C(OC(C1O)N1C=NC2=C1N=CNC2=O)COP(=O)(O)OC1C(OC(C1O)N1C=NC2=C1N=C
NC2=O)COP(=O)(O)OC1C(OC(C1O)N1C=NC2=C1N=CNC2=O)COP(=O)(O)OC1C(OC(C1O)N1C=NC2=C
1N=CNC2=O)COP(=O)(O)OC1C(OC(C1O)N1C=NC2=C1N=CNC2=O)COP(=O)(O)OC1C(OC(C1O)N1C=N
C2=C1N=CNC2=O)COP(=O)(O)OC1C(OC(C1O)N1C=NC2=C1N=CNC2=O)COP(=O)(O)O)O)O.C1=NC(=
NN1[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)C(=O)N"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 395, 10, 1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "8537.0976060"
}
},
count {
heavy-atom 565,
atom-chiral 108,
atom-chiral-def 4,
atom-chiral-undef 104,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 3,
tautomers -1
}
}
}