PC-Compounds ::= {
{
id {
id cid 11614605
},
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,
64,
65,
66,
67,
68,
69,
70
},
element {
p,
p,
p,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
n,
n,
n,
n,
c,
c,
c,
c,
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
}
},
bonds {
aid1 {
1,
1,
1,
1,
2,
2,
2,
2,
3,
3,
3,
3,
4,
4,
5,
5,
6,
6,
7,
7,
8,
8,
9,
9,
10,
11,
14,
15,
16,
17,
20,
21,
22,
24,
24,
24,
25,
25,
25,
26,
26,
26,
27,
27,
27,
28,
28,
28,
29,
29,
30,
30,
30,
31,
31,
32,
32,
33,
33,
34,
35,
36,
36,
37,
37,
39,
39,
41,
41,
42,
42,
43,
43
},
aid2 {
10,
12,
16,
18,
11,
13,
17,
19,
12,
13,
22,
23,
32,
34,
33,
35,
28,
58,
29,
59,
30,
60,
31,
61,
36,
37,
38,
40,
68,
69,
44,
45,
70,
34,
38,
39,
35,
40,
41,
38,
44,
64,
40,
45,
66,
29,
32,
46,
34,
47,
31,
33,
48,
35,
49,
36,
50,
37,
51,
52,
53,
54,
55,
56,
57,
42,
62,
43,
63,
44,
65,
45,
67
},
order {
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 28,
above 6,
top 29,
bottom 32,
below 46,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 29,
above 7,
top 34,
bottom 28,
below 47,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 30,
above 8,
top 31,
bottom 33,
below 48,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 31,
above 9,
top 35,
bottom 30,
below 49,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 32,
above 4,
top 28,
bottom 36,
below 50,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 33,
above 5,
top 30,
bottom 37,
below 51,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 34,
above 4,
top 29,
bottom 24,
below 52,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 35,
above 5,
top 25,
bottom 31,
below 53,
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,
64,
65,
66,
67,
68,
69,
70
},
conformers {
{
x {
{ 68909, 10, -4 },
{ 100555, 10, -4 },
{ 84732, 10, -4 },
{ 50298, 10, -4 },
{ 132256, 10, -4 },
{ 3133, 10, -3 },
{ 24608, 10, -4 },
{ 109655, 10, -4 },
{ 127256, 10, -4 },
{ 63031, 10, -4 },
{ 106433, 10, -4 },
{ 74787, 10, -4 },
{ 94677, 10, -4 },
{ 59529, 10, -4 },
{ 139505, 10, -4 },
{ 76999, 10, -4 },
{ 108645, 10, -4 },
{ 60819, 10, -4 },
{ 92465, 10, -4 },
{ 42208, 10, -4 },
{ 173389, 10, -4 },
{ 85778, 10, -4 },
{ 83687, 10, -4 },
{ 42208, 10, -4 },
{ 144857, 10, -4 },
{ 50868, 10, -4 },
{ 156447, 10, -4 },
{ 37208, 10, -4 },
{ 34118, 10, -4 },
{ 119166, 10, -4 },
{ 127256, 10, -4 },
{ 47208, 10, -4 },
{ 122256, 10, -4 },
{ 42208, 10, -4 },
{ 135346, 10, -4 },
{ 53086, 10, -4 },
{ 116378, 10, -4 },
{ 50868, 10, -4 },
{ 33548, 10, -4 },
{ 146936, 10, -4 },
{ 152288, 10, -4 },
{ 33548, 10, -4 },
{ 161799, 10, -4 },
{ 42208, 10, -4 },
{ 163878, 10, -4 },
{ 31085, 10, -4 },
{ 33148, 10, -4 },
{ 114782, 10, -4 },
{ 13278, 10, -3 },
{ 53332, 10, -4 },
{ 125071, 10, -4 },
{ 36684, 10, -4 },
{ 13973, 10, -3 },
{ 47514, 10, -4 },
{ 54795, 10, -4 },
{ 121951, 10, -4 },
{ 114669, 10, -4 },
{ 33852, 10, -4 },
{ 2, 10, 0 },
{ 108366, 10, -4 },
{ 121887, 10, -4 },
{ 28179, 10, -4 },
{ 150999, 10, -4 },
{ 56238, 10, -4 },
{ 28179, 10, -4 },
{ 157736, 10, -4 },
{ 166406, 10, -4 },
{ 76351, 10, -4 },
{ 107997, 10, -4 },
{ 80762, 10, -4 }
},
y {
{ -4881, 10, -4 },
{ -18971, 10, -4 },
{ -11926, 10, -4 },
{ 19765, 10, -4 },
{ -34106, 10, -4 },
{ 2164, 10, -4 },
{ 22855, 10, -4 },
{ -46706, 10, -4 },
{ -59494, 10, -4 },
{ 3209, 10, -4 },
{ -27061, 10, -4 },
{ -12971, 10, -4 },
{ -1088, 10, -3 },
{ 35643, 10, -4 },
{ -63179, 10, -4 },
{ 997, 10, -4 },
{ -13093, 10, -4 },
{ -10759, 10, -4 },
{ -24848, 10, -4 },
{ 65643, 10, -4 },
{ -55977, 10, -4 },
{ -21871, 10, -4 },
{ -1981, 10, -4 },
{ 35643, 10, -4 },
{ -46706, 10, -4 },
{ 50643, 10, -4 },
{ -59578, 10, -4 },
{ 10254, 10, -4 },
{ 19765, 10, -4 },
{ -43616, 10, -4 },
{ -49494, 10, -4 },
{ 10254, 10, -4 },
{ -34106, 10, -4 },
{ 25643, 10, -4 },
{ -43616, 10, -4 },
{ 2164, 10, -4 },
{ -26016, 10, -4 },
{ 40643, 10, -4 },
{ 40643, 10, -4 },
{ -56488, 10, -4 },
{ -40015, 10, -4 },
{ 50643, 10, -4 },
{ -43105, 10, -4 },
{ 55643, 10, -4 },
{ -52887, 10, -4 },
{ 11224, 10, -4 },
{ 25888, 10, -4 },
{ -39232, 10, -4 },
{ -52309, 10, -4 },
{ 11224, 10, -4 },
{ -28582, 10, -4 },
{ 28457, 10, -4 },
{ -39232, 10, -4 },
{ -554, 10, -4 },
{ -3796, 10, -4 },
{ -23298, 10, -4 },
{ -20056, 10, -4 },
{ -35, 10, -2 },
{ 18706, 10, -4 },
{ -52771, 10, -4 },
{ -62594, 10, -4 },
{ 37543, 10, -4 },
{ -33951, 10, -4 },
{ 53743, 10, -4 },
{ 53743, 10, -4 },
{ -65643, 10, -4 },
{ -38957, 10, -4 },
{ 7163, 10, -4 },
{ -6927, 10, -4 },
{ -25515, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
wedge-up,
wedge-down,
wedge-down,
wedge-down,
wedge-up,
wedge-up,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
24,
24,
25,
25,
26,
26,
27,
27,
28,
29,
30,
31,
32,
33,
34,
35,
39,
41,
42,
43
},
aid2 {
38,
39,
40,
41,
38,
44,
40,
45,
6,
7,
8,
9,
36,
37,
24,
25,
42,
43,
44,
45
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.10.14"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 132, 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 "2021.10.14"
},
value ival 20
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
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 "2021.10.14"
},
value ival 12
},
{
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 "2021.10.14"
},
value binary '00000371E07BBE030000000000000000000000000001224000002040
00000000000000000000001E00100820000814E18006010003C007108840215650808000000002
000800000800408310020080000E40000F17221300C0F030020000000000000000000000000000
000000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "[[(2R,3S,4R,5S)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-
tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]
[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-y
l]methoxy-hydroxy-phosphoryl] hydrogen phosphate"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "[[(2R,3S,4R,5S)-5-(2,4-dioxo-1-pyrimidinyl)-3,4-dihydroxy-
2-oxolanyl]methoxy-hydroxyphosphoryl]
[[(2R,3S,4R,5R)-5-(2,4-dioxo-1-pyrimidinyl)-3,4-dihydroxy-2-oxolanyl]methoxy-
hydroxyphosphoryl] hydrogen phosphate"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "[[(2R,3S,4R,5S)-5-(2,4-dioxopy
rimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]
[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-d
ihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "[[(2R,3S,4R,5S)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyo
xolan-2-yl]methoxy-hydroxyphosphoryl]
[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-
hydroxyphosphoryl] hydrogen phosphate"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "[[(2R,3S,4R,5S)-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3
,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]
[[(2R,3S,4R,5R)-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxo
lan-2-yl]methoxy-oxidanyl-phosphoryl] hydrogen phosphate"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "[[(2R,3S,4R,5S)-5-(2,4-diketopyrimidin-1-yl)-3,4-dihydroxy
-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]
[[(2R,3S,4R,5R)-5-(2,4-diketopyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-
yl]methoxy-hydroxy-phosphoryl] hydrogen phosphate"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C18H25N4O20P3/c23-9-1-3-21(17(29)19-9)15-13(27)11
(25)7(39-15)5-37-43(31,32)41-45(35,36)42-44(33,34)38-6-8-12(26)14(28)16(40-8)2
2-4-2-10(24)20-18(22)30/h1-4,7-8,11-16,25-28H,5-6H2,(H,31,32)(H,33,34)(H,35,36
)(H,19,23,29)(H,20,24,30)/t7-,8-,11-,12-,13-,14-,15-,16+/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "JPNWHMPVXHYIKN-VUAZLHBOSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { -8, 10, 0 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "710.02750019"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C18H25N4O20P3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "710.3"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)OC
C3C(C(C(O3)N4C=CC(=O)NC4=O)O)O)O)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP
(=O)(O)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@H](O3)N4C=CC(=O)NC4=O)O)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 "2021.10.14"
},
value fval { 347, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "710.02750019"
}
},
count {
heavy-atom 45,
atom-chiral 8,
atom-chiral-def 8,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}