PC-Compounds ::= {
{
id {
id cid 443200
},
atoms {
aid {
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
14,
15,
16,
17,
18,
19,
20,
21,
22,
23,
24,
25,
26,
27,
28,
29,
30,
31,
32,
33,
34,
35,
36,
37,
38,
39,
40,
41,
42,
43,
44,
45,
46,
47,
48,
49,
50,
51,
52,
53,
54,
55,
56,
57,
58,
59,
60,
61,
62,
63
},
element {
p,
p,
p,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
n,
n,
n,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
1,
1,
2,
2,
2,
2,
3,
3,
3,
3,
4,
4,
5,
5,
6,
6,
7,
8,
9,
11,
11,
12,
13,
13,
14,
16,
17,
18,
21,
21,
21,
22,
22,
23,
23,
23,
24,
24,
24,
25,
25,
26,
26,
27,
28,
28,
29,
29,
29,
30,
30,
31,
31,
33,
33,
34,
34,
35,
35,
35,
36,
36
},
aid2 {
7,
10,
14,
15,
9,
10,
16,
19,
8,
17,
18,
20,
26,
27,
24,
44,
25,
45,
28,
29,
34,
31,
56,
32,
33,
57,
58,
61,
62,
63,
27,
30,
32,
32,
37,
37,
59,
60,
25,
26,
38,
27,
39,
28,
40,
41,
42,
43,
31,
33,
35,
36,
46,
34,
47,
48,
49,
50,
51,
52,
53,
54,
37,
55
},
order {
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 24,
above 5,
top 25,
bottom 26,
below 38,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 25,
above 6,
top 27,
bottom 24,
below 39,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 26,
above 4,
top 24,
bottom 28,
below 40,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 27,
above 4,
top 21,
bottom 25,
below 41,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 29,
above 8,
top 33,
bottom 31,
below 35,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 31,
above 11,
top 29,
bottom 34,
below 47,
parity clockwise,
type tetrahedral
}
},
coords {
{
type {
twod,
computed,
units-unknown
},
aid {
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
14,
15,
16,
17,
18,
19,
20,
21,
22,
23,
24,
25,
26,
27,
28,
29,
30,
31,
32,
33,
34,
35,
36,
37,
38,
39,
40,
41,
42,
43,
44,
45,
46,
47,
48,
49,
50,
51,
52,
53,
54,
55,
56,
57,
58,
59,
60,
61,
62,
63
},
conformers {
{
x {
{ 68909, 10, -4 },
{ 84732, 10, -4 },
{ 118189, 10, -4 },
{ 50298, 10, -4 },
{ 3133, 10, -3 },
{ 24608, 10, -4 },
{ 63031, 10, -4 },
{ 122256, 10, -4 },
{ 94677, 10, -4 },
{ 74787, 10, -4 },
{ 114568, 10, -4 },
{ 59529, 10, -4 },
{ 133604, 10, -4 },
{ 76999, 10, -4 },
{ 60819, 10, -4 },
{ 85778, 10, -4 },
{ 127324, 10, -4 },
{ 114121, 10, -4 },
{ 83687, 10, -4 },
{ 109053, 10, -4 },
{ 42208, 10, -4 },
{ 50868, 10, -4 },
{ 42208, 10, -4 },
{ 37208, 10, -4 },
{ 34118, 10, -4 },
{ 47208, 10, -4 },
{ 42208, 10, -4 },
{ 53086, 10, -4 },
{ 116378, 10, -4 },
{ 33548, 10, -4 },
{ 110501, 10, -4 },
{ 50868, 10, -4 },
{ 124469, 10, -4 },
{ 100555, 10, -4 },
{ 108288, 10, -4 },
{ 33548, 10, -4 },
{ 42208, 10, -4 },
{ 31085, 10, -4 },
{ 29734, 10, -4 },
{ 53332, 10, -4 },
{ 36684, 10, -4 },
{ 47514, 10, -4 },
{ 54795, 10, -4 },
{ 33852, 10, -4 },
{ 2, 10, 0 },
{ 28179, 10, -4 },
{ 116667, 10, -4 },
{ 127936, 10, -4 },
{ 120009, 10, -4 },
{ 94983, 10, -4 },
{ 102264, 10, -4 },
{ 104644, 10, -4 },
{ 103272, 10, -4 },
{ 111932, 10, -4 },
{ 28179, 10, -4 },
{ 120734, 10, -4 },
{ 13862, 10, -3 },
{ 76351, 10, -4 },
{ 36839, 10, -4 },
{ 47578, 10, -4 },
{ 80762, 10, -4 },
{ 127972, 10, -4 },
{ 117766, 10, -4 }
},
y {
{ -10556, 10, -4 },
{ -17601, 10, -4 },
{ -48916, 10, -4 },
{ 1409, 10, -3 },
{ -3511, 10, -4 },
{ 1718, 10, -3 },
{ -2466, 10, -4 },
{ -39781, 10, -4 },
{ -16556, 10, -4 },
{ -18646, 10, -4 },
{ -14465, 10, -4 },
{ 29968, 10, -4 },
{ -2988, 10, -3 },
{ -4678, 10, -4 },
{ -16434, 10, -4 },
{ -27546, 10, -4 },
{ -52984, 10, -4 },
{ -58052, 10, -4 },
{ -7656, 10, -4 },
{ -44849, 10, -4 },
{ 29968, 10, -4 },
{ 44968, 10, -4 },
{ 59968, 10, -4 },
{ 4579, 10, -4 },
{ 1409, 10, -3 },
{ 4579, 10, -4 },
{ 19968, 10, -4 },
{ -3511, 10, -4 },
{ -31691, 10, -4 },
{ 34968, 10, -4 },
{ -236, 10, -2 },
{ 34968, 10, -4 },
{ -25813, 10, -4 },
{ -24646, 10, -4 },
{ -37568, 10, -4 },
{ 44968, 10, -4 },
{ 49968, 10, -4 },
{ 5549, 10, -4 },
{ 9706, 10, -4 },
{ 5549, 10, -4 },
{ 22782, 10, -4 },
{ -6229, 10, -4 },
{ -9471, 10, -4 },
{ -9175, 10, -4 },
{ 13031, 10, -4 },
{ 31868, 10, -4 },
{ -22952, 10, -4 },
{ -20673, 10, -4 },
{ -21506, 10, -4 },
{ -27364, 10, -4 },
{ -30606, 10, -4 },
{ -32553, 10, -4 },
{ -41213, 10, -4 },
{ -42584, 10, -4 },
{ 48068, 10, -4 },
{ -13817, 10, -4 },
{ -26236, 10, -4 },
{ 1488, 10, -4 },
{ 63068, 10, -4 },
{ 63068, 10, -4 },
{ -3119, 10, -3 },
{ -5915, 10, -3 },
{ -63068, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
wedge-up,
wedge-down,
wedge-down,
wedge-down,
aromatic,
wedge-up,
aromatic
},
aid1 {
21,
21,
22,
22,
24,
25,
26,
27,
29,
30,
31,
36
},
aid2 {
30,
32,
32,
37,
5,
6,
28,
21,
8,
36,
11,
37
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2011.04.04"
},
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 { 105, 10, 1 }
},
{
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 17
},
{
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 9
},
{
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 13
},
{
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 '00000371E0733E030000000000000000000000000001200000002000
00000000000000000000001E00100820000C54E18006030003400710A840226674808000010002
000800001800108310020080000E4000071602130000F030020800000000000000000000000000
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 "[[(2R,3S,4R,5R)-5-(4-amino-2-oxo-pyrimidin-1-yl)-3,4-dihyd
roxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]
[(2R,3S)-2,4-dihydroxy-3-methyl-3-phosphonooxy-butyl] 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 "[[(2R,3S,4R,5R)-5-(4-amino-2-oxo-1-pyrimidinyl)-3,4-dihydr
oxy-2-oxolanyl]methoxy-hydroxyphosphoryl]
[(2R,3S)-2,4-dihydroxy-3-methyl-3-phosphonooxybutyl] 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 "[[(2R,3S,4R,5R)-5-(4-amino-2-o
xopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]
[(2R,3S)-2,4-dihydroxy-3-methyl-3-phosphonooxybutyl] 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 "[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydr
oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]
[(2R,3S)-2,4-dihydroxy-3-methyl-3-phosphonooxybutyl] 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 "[[(2R,3S,4R,5R)-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl
)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]
[(2R,3S)-3-methyl-2,4-bis(oxidanyl)-3-phosphonooxy-butyl] hydrogen phosphate"
},
{
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 "[[(2R,3S,4R,5R)-5-(4-amino-2-keto-pyrimidin-1-yl)-3,4-dihy
droxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]
[(2R,3S)-2,4-dihydroxy-3-methyl-3-phosphonooxy-butyl] hydrogen phosphate"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C14H26N3O17P3/c1-14(6-18,33-35(23,24)25)8(19)5-31
-37(28,29)34-36(26,27)30-4-7-10(20)11(21)12(32-7)17-3-2-9(15)16-13(17)22/h2-3,
7-8,10-12,18-21H,4-6H2,1H3,(H,26,27)(H,28,29)(H2,15,16,22)(H2,23,24,25)/t7-,8-
,10-,11-,12-,14+/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "HTJXTKBIUVFUAR-XHIBXCGHSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { -77, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "601.04750736"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C14H26N3O17P3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "601.29"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(CO)(C(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=CC(=NC2=O)N)O
)O)O)OP(=O)(O)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C[C@](CO)([C@@H](COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([
C@@H](O1)N2C=CC(=NC2=O)N)O)O)O)OP(=O)(O)O"
},
{
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 { 318, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "601.04750736"
}
},
count {
heavy-atom 37,
atom-chiral 6,
atom-chiral-def 6,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}