PC-Compounds ::= {
{
id {
id cid 44329912
},
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
},
element {
p,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
n,
n,
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,
3,
3,
4,
5,
6,
6,
7,
7,
8,
10,
11,
12,
12,
12,
13,
13,
13,
14,
14,
15,
15,
16,
16,
16,
17,
17,
17,
18,
18,
18,
19,
19,
20,
20,
20,
21,
22,
22,
22,
23,
23,
24,
24,
24,
25,
26,
26,
27,
27,
28,
28,
30,
30,
32,
32,
33,
33
},
aid2 {
4,
5,
8,
9,
19,
21,
22,
25,
18,
26,
23,
50,
27,
53,
54,
29,
31,
21,
28,
29,
25,
30,
31,
29,
34,
31,
35,
34,
57,
58,
35,
59,
60,
19,
20,
36,
27,
37,
21,
38,
39,
40,
23,
26,
41,
24,
42,
25,
43,
44,
45,
46,
47,
48,
49,
32,
51,
33,
52,
34,
55,
35,
56
},
order {
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
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,
double,
single,
double,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 18,
above 4,
top 19,
bottom 20,
below 36,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 19,
above 2,
top 18,
bottom 27,
below 37,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 21,
above 2,
top 12,
bottom 20,
below 40,
parity any,
type tetrahedral
},
tetrahedral {
center 22,
above 3,
top 23,
bottom 26,
below 41,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 23,
above 6,
top 22,
bottom 24,
below 42,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 25,
above 3,
top 13,
bottom 24,
below 45,
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
},
conformers {
{
x {
{ 96172, 10, -4 },
{ 125085, 10, -4 },
{ 65404, 10, -4 },
{ 106117, 10, -4 },
{ 86227, 10, -4 },
{ 65792, 10, -4 },
{ 137818, 10, -4 },
{ 95127, 10, -4 },
{ 97217, 10, -4 },
{ 134316, 10, -4 },
{ 59781, 10, -4 },
{ 116995, 10, -4 },
{ 48191, 10, -4 },
{ 125655, 10, -4 },
{ 42839, 10, -4 },
{ 116995, 10, -4 },
{ 25896, 10, -4 },
{ 111995, 10, -4 },
{ 121995, 10, -4 },
{ 108905, 10, -4 },
{ 116995, 10, -4 },
{ 70404, 10, -4 },
{ 63712, 10, -4 },
{ 54577, 10, -4 },
{ 55622, 10, -4 },
{ 80349, 10, -4 },
{ 127873, 10, -4 },
{ 108335, 10, -4 },
{ 125655, 10, -4 },
{ 3868, 10, -3 },
{ 5027, 10, -3 },
{ 108335, 10, -4 },
{ 31249, 10, -4 },
{ 116995, 10, -4 },
{ 33328, 10, -4 },
{ 11481, 10, -3 },
{ 128119, 10, -4 },
{ 105805, 10, -4 },
{ 103241, 10, -4 },
{ 122519, 10, -4 },
{ 73781, 10, -4 },
{ 58894, 10, -4 },
{ 48512, 10, -4 },
{ 52661, 10, -4 },
{ 57227, 10, -4 },
{ 7864, 10, -3 },
{ 85922, 10, -4 },
{ 122301, 10, -4 },
{ 129582, 10, -4 },
{ 61184, 10, -4 },
{ 102966, 10, -4 },
{ 37391, 10, -4 },
{ 141463, 10, -4 },
{ 100143, 10, -4 },
{ 102966, 10, -4 },
{ 25352, 10, -4 },
{ 111626, 10, -4 },
{ 122365, 10, -4 },
{ 2, 10, 0 },
{ 27186, 10, -4 }
},
y {
{ -19086, 10, -4 },
{ -2531, 10, -4 },
{ -16425, 10, -4 },
{ -20131, 10, -4 },
{ -18041, 10, -4 },
{ -42299, 10, -4 },
{ -19086, 10, -4 },
{ -29031, 10, -4 },
{ -9141, 10, -4 },
{ 13347, 10, -4 },
{ 1058, 10, -4 },
{ 13347, 10, -4 },
{ -11813, 10, -4 },
{ 28347, 10, -4 },
{ 466, 10, -3 },
{ 43347, 10, -4 },
{ 8261, 10, -4 },
{ -12041, 10, -4 },
{ -12041, 10, -4 },
{ -2531, 10, -4 },
{ 3347, 10, -4 },
{ -25086, 10, -4 },
{ -32517, 10, -4 },
{ -2845, 10, -3 },
{ -18504, 10, -4 },
{ -26131, 10, -4 },
{ -20131, 10, -4 },
{ 18347, 10, -4 },
{ 18347, 10, -4 },
{ -14903, 10, -4 },
{ -2032, 10, -4 },
{ 28347, 10, -4 },
{ -8212, 10, -4 },
{ 33347, 10, -4 },
{ 1569, 10, -4 },
{ -17565, 10, -4 },
{ -11071, 10, -4 },
{ 2839, 10, -4 },
{ -5052, 10, -4 },
{ 6162, 10, -4 },
{ -19886, 10, -4 },
{ -36419, 10, -4 },
{ -27161, 10, -4 },
{ -34346, 10, -4 },
{ -12516, 10, -4 },
{ -32091, 10, -4 },
{ -28849, 10, -4 },
{ -22849, 10, -4 },
{ -26091, 10, -4 },
{ -46447, 10, -4 },
{ 15247, 10, -4 },
{ -20968, 10, -4 },
{ -24102, 10, -4 },
{ -32676, 10, -4 },
{ 31447, 10, -4 },
{ -10128, 10, -4 },
{ 46447, 10, -4 },
{ 46447, 10, -4 },
{ 6345, 10, -4 },
{ 14325, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
wedge-down,
wavy,
wedge-down,
wedge-down,
wavy,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
12,
12,
13,
13,
14,
14,
15,
15,
18,
19,
21,
22,
23,
25,
28,
30,
32,
33
},
aid2 {
28,
29,
30,
31,
29,
34,
31,
35,
4,
27,
12,
26,
6,
13,
32,
33,
34,
35
}
}
}
}
}
},
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 { 103, 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 10
},
{
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 5
},
{
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 8
},
{
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 '00000371E07BBC020000000000000000000000000001224000002040
00000000000000000000001E00100820000814E18006010003400710A840226674808000010002
000800001800108110020080000E4000071602030000B030020000000000000000000000000000
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,3R)-5-(4-amino-2-oxo-pyrimidin-1-yl)-2-(hydroxymethyl
)tetrahydrofuran-3-yl]
[(2R,3R)-5-(4-amino-2-oxo-pyrimidin-1-yl)-3-hydroxy-tetrahydrofuran-2-yl]meth
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 "[(2R,3R)-5-(4-amino-2-oxo-1-pyrimidinyl)-2-(hydroxymethyl)
-3-oxolanyl]
[(2R,3R)-5-(4-amino-2-oxo-1-pyrimidinyl)-3-hydroxy-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 "[(2R,3R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(
hydroxymethyl)oxolan-3-yl]
[(2R,3R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]m
ethyl 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,3R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)
oxolan-3-yl]
[(2R,3R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-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 "[(2R,3R)-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-2-(hy
droxymethyl)oxolan-3-yl]
[(2R,3R)-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-3-oxidanyl-oxolan-2-yl]m
ethyl 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,3R)-5-(4-amino-2-keto-pyrimidin-1-yl)-3-hydroxy-tetra
hydrofuran-2-yl]methyl
[(2R,3R)-5-(4-amino-2-keto-pyrimidin-1-yl)-2-methylol-tetrahydrofuran-3-yl]
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/C18H25N6O10P/c19-13-1-3-23(17(27)21-13)15-5-9(26)
12(33-15)8-31-35(29,30)34-10-6-16(32-11(10)7-25)24-4-2-14(20)22-18(24)28/h1-4,
9-12,15-16,25-26H,5-8H2,(H,29,30)(H2,19,21,27)(H2,20,22,28)/t9-,10-,11-,12-,15
?,16?/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "IURHMJAVRZRPAH-MYHPJXBQSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { -45, 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 "516.13697801"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C18H25N6O10P"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "516.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1C(C(OC1N2C=CC(=NC2=O)N)COP(=O)(O)OC3CC(OC3CO)N4C=CC(=NC4
=O)N)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[C@H]([C@H](OC1N2C=CC(=NC2=O)N)COP(=O)(O)O[C@@H]3CC(O[C@
@H]3CO)N4C=CC(=NC4=O)N)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 { 232, 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 "516.13697801"
}
},
count {
heavy-atom 35,
atom-chiral 6,
atom-chiral-def 4,
atom-chiral-undef 2,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}