PC-Compounds ::= {
{
id {
id cid 46874114
},
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
},
element {
p,
p,
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
}
},
bonds {
aid1 {
1,
1,
1,
1,
2,
2,
2,
2,
3,
3,
4,
4,
5,
5,
6,
6,
7,
7,
8,
8,
9,
10,
12,
13,
14,
15,
18,
19,
20,
20,
20,
21,
21,
21,
22,
22,
22,
23,
23,
23,
24,
24,
24,
25,
25,
26,
26,
26,
27,
27,
28,
28,
29,
29,
30,
31,
32,
32,
33,
33,
35,
35,
37,
37,
38,
38,
39,
39
},
aid2 {
9,
11,
14,
16,
10,
11,
15,
17,
27,
30,
29,
31,
24,
54,
25,
55,
26,
56,
28,
57,
32,
33,
34,
36,
64,
65,
40,
41,
30,
34,
35,
31,
36,
37,
34,
40,
60,
36,
41,
62,
25,
27,
42,
30,
43,
28,
29,
44,
32,
45,
31,
46,
33,
47,
48,
49,
50,
51,
52,
53,
38,
58,
39,
59,
40,
61,
41,
63
},
order {
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,
double,
single,
double,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 24,
above 5,
top 25,
bottom 27,
below 42,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 25,
above 6,
top 30,
bottom 24,
below 43,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 26,
above 7,
top 29,
bottom 28,
below 44,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 27,
above 3,
top 24,
bottom 32,
below 45,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 28,
above 8,
top 26,
bottom 31,
below 46,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 29,
above 4,
top 33,
bottom 26,
below 47,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 30,
above 3,
top 20,
bottom 25,
below 48,
parity any,
type tetrahedral
},
tetrahedral {
center 31,
above 4,
top 21,
bottom 28,
below 49,
parity any,
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
},
conformers {
{
x {
{ 68909, 10, -4 },
{ 84732, 10, -4 },
{ 50298, 10, -4 },
{ 117192, 10, -4 },
{ 3133, 10, -3 },
{ 24608, 10, -4 },
{ 111433, 10, -4 },
{ 132713, 10, -4 },
{ 63031, 10, -4 },
{ 94677, 10, -4 },
{ 74787, 10, -4 },
{ 59529, 10, -4 },
{ 126327, 10, -4 },
{ 76999, 10, -4 },
{ 85778, 10, -4 },
{ 60819, 10, -4 },
{ 83687, 10, -4 },
{ 42208, 10, -4 },
{ 160968, 10, -4 },
{ 42208, 10, -4 },
{ 134988, 10, -4 },
{ 50868, 10, -4 },
{ 143648, 10, -4 },
{ 37208, 10, -4 },
{ 34118, 10, -4 },
{ 115501, 10, -4 },
{ 47208, 10, -4 },
{ 125282, 10, -4 },
{ 110501, 10, -4 },
{ 42208, 10, -4 },
{ 126327, 10, -4 },
{ 53086, 10, -4 },
{ 100555, 10, -4 },
{ 50868, 10, -4 },
{ 33548, 10, -4 },
{ 134988, 10, -4 },
{ 143648, 10, -4 },
{ 33548, 10, -4 },
{ 152308, 10, -4 },
{ 42208, 10, -4 },
{ 152308, 10, -4 },
{ 40023, 10, -4 },
{ 33148, 10, -4 },
{ 109309, 10, -4 },
{ 53332, 10, -4 },
{ 123677, 10, -4 },
{ 108279, 10, -4 },
{ 36684, 10, -4 },
{ 126003, 10, -4 },
{ 47514, 10, -4 },
{ 54795, 10, -4 },
{ 94983, 10, -4 },
{ 102264, 10, -4 },
{ 33852, 10, -4 },
{ 2, 10, 0 },
{ 115077, 10, -4 },
{ 131424, 10, -4 },
{ 28179, 10, -4 },
{ 143648, 10, -4 },
{ 56238, 10, -4 },
{ 28179, 10, -4 },
{ 143648, 10, -4 },
{ 157677, 10, -4 },
{ 76351, 10, -4 },
{ 80762, 10, -4 }
},
y {
{ -13958, 10, -4 },
{ -21002, 10, -4 },
{ 10688, 10, -4 },
{ -34433, 10, -4 },
{ -6913, 10, -4 },
{ 13778, 10, -4 },
{ -9206, 10, -4 },
{ -13729, 10, -4 },
{ -5867, 10, -4 },
{ -19957, 10, -4 },
{ -22048, 10, -4 },
{ 26566, 10, -4 },
{ -50366, 10, -4 },
{ -808, 10, -3 },
{ -30948, 10, -4 },
{ -19835, 10, -4 },
{ -11057, 10, -4 },
{ 56566, 10, -4 },
{ -50366, 10, -4 },
{ 26566, 10, -4 },
{ -35366, 10, -4 },
{ 41566, 10, -4 },
{ -50366, 10, -4 },
{ 1178, 10, -4 },
{ 10688, 10, -4 },
{ -18342, 10, -4 },
{ 1178, 10, -4 },
{ -20421, 10, -4 },
{ -27002, 10, -4 },
{ 16566, 10, -4 },
{ -30366, 10, -4 },
{ -6913, 10, -4 },
{ -28047, 10, -4 },
{ 31566, 10, -4 },
{ 31566, 10, -4 },
{ -45366, 10, -4 },
{ -30366, 10, -4 },
{ 41566, 10, -4 },
{ -35366, 10, -4 },
{ 46566, 10, -4 },
{ -45366, 10, -4 },
{ -4347, 10, -4 },
{ 16812, 10, -4 },
{ -18017, 10, -4 },
{ 2148, 10, -4 },
{ -14432, 10, -4 },
{ -3279, 10, -3 },
{ 19381, 10, -4 },
{ -36558, 10, -4 },
{ -963, 10, -3 },
{ -12872, 10, -4 },
{ -30765, 10, -4 },
{ -34007, 10, -4 },
{ -12576, 10, -4 },
{ 963, 10, -3 },
{ -419, 10, -3 },
{ -7665, 10, -4 },
{ 28466, 10, -4 },
{ -24166, 10, -4 },
{ 44666, 10, -4 },
{ 44666, 10, -4 },
{ -56566, 10, -4 },
{ -32266, 10, -4 },
{ -1914, 10, -4 },
{ -34592, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
wedge-up,
wedge-down,
wedge-down,
wedge-down,
wedge-up,
wavy,
wavy,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
20,
20,
21,
21,
22,
22,
23,
23,
24,
25,
26,
27,
28,
29,
30,
31,
35,
37,
38,
39
},
aid2 {
34,
35,
36,
37,
34,
40,
36,
41,
5,
6,
7,
32,
8,
33,
20,
21,
38,
39,
40,
41
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2010.09.10"
},
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 { 115, 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 8
},
{
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 10
},
{
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 '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 "2021.05.07"
},
value sval "[[(2S,3R,4S)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-tet
rahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]
[(2R,3S,4R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]me
thyl 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 "[[(2S,3R,4S)-5-(2,4-dioxo-1-pyrimidinyl)-3,4-dihydroxy-2-o
xolanyl]methoxy-hydroxyphosphoryl]
[(2R,3S,4R)-5-(2,4-dioxo-1-pyrimidinyl)-3,4-dihydroxy-2-oxolanyl]methyl
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 "[[(2S,3R,4S)-5-(2,4-dioxopyrimidin-1-
yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]
[(2R,3S,4R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxo
lan-2-yl]methyl 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 "[[(2S,3R,4S)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxol
an-2-yl]methoxy-hydroxyphosphoryl]
[(2R,3S,4R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl
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 "[[(2S,3R,4S)-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-
bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]
[(2R,3S,4R)-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-
2-yl]methyl 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 "[[(2S,3R,4S)-5-(2,4-diketopyrimidin-1-yl)-3,4-dihydroxy-te
trahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]
[(2R,3S,4R)-5-(2,4-diketopyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]m
ethyl 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/C18H24N4O17P2/c23-9-1-3-21(17(29)19-9)15-13(27)11
(25)7(37-15)5-35-40(31,32)39-41(33,34)36-6-8-12(26)14(28)16(38-8)22-4-2-10(24)
20-18(22)30/h1-4,7-8,11-16,25-28H,5-6H2,(H,31,32)(H,33,34)(H,19,23,29)(H,20,24
,30)/t7-,8+,11-,12+,13-,14+,15?,16?"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "NYKBJLRPFUFPAX-ZIXQWJLSSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { -69, 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 "630.06116931"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C18H24N4O17P2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "630.3"
},
{
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)NC1=O)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OCC3C(C(C(O
3)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 "2021.05.07"
},
value sval "C1=CN(C(=O)NC1=O)C2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)
(O)OC[C@H]3[C@@H]([C@@H](C(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 "2021.05.07"
},
value fval { 301, 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 "630.06116931"
}
},
count {
heavy-atom 41,
atom-chiral 8,
atom-chiral-def 6,
atom-chiral-undef 2,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}