PC-Compounds ::= {
{
id {
id cid 439200
},
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,
p,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
n,
n,
n,
n,
n,
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
},
charge {
{
aid 17,
value 1
}
}
},
bonds {
aid1 {
1,
1,
1,
1,
2,
2,
2,
2,
3,
3,
4,
4,
5,
5,
6,
6,
7,
8,
9,
9,
10,
10,
12,
12,
13,
14,
17,
17,
17,
18,
18,
18,
19,
19,
20,
20,
21,
21,
21,
22,
22,
22,
23,
23,
24,
25,
25,
26,
26,
27,
27,
27,
28,
28,
29,
29,
30,
31,
32,
33,
33,
34,
36
},
aid2 {
7,
11,
13,
15,
8,
11,
14,
16,
24,
25,
29,
30,
22,
47,
23,
48,
26,
30,
27,
53,
28,
54,
33,
55,
57,
60,
24,
31,
32,
32,
34,
52,
31,
36,
35,
36,
35,
58,
59,
23,
24,
37,
25,
38,
39,
26,
40,
41,
42,
28,
29,
43,
30,
44,
33,
45,
46,
34,
49,
50,
51,
35,
56
},
order {
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
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,
double,
single
}
},
stereo {
tetrahedral {
center 22,
above 5,
top 24,
bottom 23,
below 37,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 23,
above 6,
top 22,
bottom 25,
below 38,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 24,
above 3,
top 17,
bottom 22,
below 39,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 25,
above 3,
top 23,
bottom 26,
below 40,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 27,
above 9,
top 29,
bottom 28,
below 43,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 28,
above 10,
top 27,
bottom 30,
below 44,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 29,
above 4,
top 33,
bottom 27,
below 45,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 30,
above 4,
top 28,
bottom 8,
below 46,
parity counterclockwise,
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 {
{ 76846, 10, -4 },
{ 65256, 10, -4 },
{ 106036, 10, -4 },
{ 45576, 10, -4 },
{ 116914, 10, -4 },
{ 95158, 10, -4 },
{ 86356, 10, -4 },
{ 63177, 10, -4 },
{ 34698, 10, -4 },
{ 56454, 10, -4 },
{ 67335, 10, -4 },
{ 25896, 10, -4 },
{ 73756, 10, -4 },
{ 75038, 10, -4 },
{ 79936, 10, -4 },
{ 55475, 10, -4 },
{ 123637, 10, -4 },
{ 136642, 10, -4 },
{ 132737, 10, -4 },
{ 149959, 10, -4 },
{ 156977, 10, -4 },
{ 111036, 10, -4 },
{ 101036, 10, -4 },
{ 114127, 10, -4 },
{ 97946, 10, -4 },
{ 88436, 10, -4 },
{ 40576, 10, -4 },
{ 50576, 10, -4 },
{ 37486, 10, -4 },
{ 53667, 10, -4 },
{ 131674, 10, -4 },
{ 126701, 10, -4 },
{ 27976, 10, -4 },
{ 139754, 10, -4 },
{ 148897, 10, -4 },
{ 141879, 10, -4 },
{ 108222, 10, -4 },
{ 94913, 10, -4 },
{ 115096, 10, -4 },
{ 96976, 10, -4 },
{ 87573, 10, -4 },
{ 82239, 10, -4 },
{ 34453, 10, -4 },
{ 47762, 10, -4 },
{ 36516, 10, -4 },
{ 58051, 10, -4 },
{ 114392, 10, -4 },
{ 9768, 10, -3 },
{ 123048, 10, -4 },
{ 21779, 10, -4 },
{ 27113, 10, -4 },
{ 140268, 10, -4 },
{ 28532, 10, -4 },
{ 53932, 10, -4 },
{ 2, 10, 0 },
{ 142538, 10, -4 },
{ 67691, 10, -4 },
{ 162645, 10, -4 },
{ 156318, 10, -4 },
{ 76954, 10, -4 }
},
y {
{ 4891, 10, -4 },
{ -7981, 10, -4 },
{ 14975, 10, -4 },
{ -14975, 10, -4 },
{ 38453, 10, -4 },
{ 38453, 10, -4 },
{ 7981, 10, -4 },
{ -17762, 10, -4 },
{ -38453, 10, -4 },
{ -38453, 10, -4 },
{ 1801, 10, -4 },
{ -7981, 10, -4 },
{ 14401, 10, -4 },
{ -1006, 10, -3 },
{ -462, 10, -3 },
{ -5902, 10, -4 },
{ 17762, 10, -4 },
{ 828, 10, -3 },
{ 33556, 10, -4 },
{ 31716, 10, -4 },
{ 1588, 10, -3 },
{ 30363, 10, -4 },
{ 30363, 10, -4 },
{ 20853, 10, -4 },
{ 20853, 10, -4 },
{ 17762, 10, -4 },
{ -30363, 10, -4 },
{ -30363, 10, -4 },
{ -20853, 10, -4 },
{ -20853, 10, -4 },
{ 23612, 10, -4 },
{ 8305, 10, -4 },
{ -17762, 10, -4 },
{ 1772, 10, -3 },
{ 21772, 10, -4 },
{ 37607, 10, -4 },
{ 35887, 10, -4 },
{ 29393, 10, -4 },
{ 14729, 10, -4 },
{ 14729, 10, -4 },
{ 23902, 10, -4 },
{ 17979, 10, -4 },
{ -29393, 10, -4 },
{ -35887, 10, -4 },
{ -14729, 10, -4 },
{ -25237, 10, -4 },
{ 44117, 10, -4 },
{ 44117, 10, -4 },
{ 3296, 10, -4 },
{ -17979, 10, -4 },
{ -23902, 10, -4 },
{ 3251, 10, -4 },
{ -37805, 10, -4 },
{ -44117, 10, -4 },
{ -6065, 10, -4 },
{ 43772, 10, -4 },
{ 1569, 10, -3 },
{ 18392, 10, -4 },
{ 9715, 10, -4 },
{ -15957, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
wedge-up,
wedge-down,
wedge-down,
wedge-up,
wedge-up,
wedge-down,
wedge-down,
aromatic,
aromatic
},
aid1 {
17,
17,
18,
18,
19,
19,
20,
20,
22,
23,
24,
25,
27,
28,
29,
30,
31,
34
},
aid2 {
31,
32,
32,
34,
31,
36,
35,
36,
5,
6,
17,
26,
9,
10,
33,
8,
34,
35
}
}
}
}
}
},
charge 1,
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 { 877, 10, 0 }
},
{
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 9
},
{
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 '00000371E073BC030000000000000000000000000001624480002C00
0000000000005801F800001E0010082000081CF1970705F8BFCD9710A0410661648080802D9110
A00151A028541093580240C8401E44080F0002D70020F030020000000000000000000000000000
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-(6-amino-7H-purin-9-ium-9-yl)-3,4-dihydr
oxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]
[(2R,3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-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,3S,4R,5R)-5-(6-amino-7H-purin-9-ium-9-yl)-3,4-dihydr
oxy-2-oxolanyl]methoxy-hydroxyphosphoryl]
[(2R,3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)-2-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 "[[(2R,3S,4R,5R)-5-(6-amino-7H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]
[(2R,3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxo
lan-2-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 "[[(2R,3S,4R,5R)-5-(6-amino-7H-purin-9-ium-9-yl)-3,4-dihydr
oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]
[(2R,3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-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 "[[(2R,3S,4R,5R)-5-(6-azanyl-7H-purin-9-ium-9-yl)-3,4-bis(o
xidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]
[(2R,3S,4R,5S)-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl] 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-(6-amino-7H-purin-9-ium-9-yl)-3,4-dihydr
oxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]
[(2R,3S,4R,5S)-3,4-dihydroxy-5-methylol-tetrahydrofuran-2-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/C15H23N5O14P2/c16-12-7-13(18-3-17-12)20(4-19-7)14
-10(24)9(23)6(31-14)2-30-35(26,27)34-36(28,29)33-15-11(25)8(22)5(1-21)32-15/h3
-6,8-11,14-15,21-25H,1-2H2,(H4,16,17,18,26,27,28,29)/p+1/t5-,6+,8-,9+,10+,11-,
14+,15+/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "YNCNQNWXUFCWJS-DKMYFHGXSA-O"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { -54, 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 "560.07949945"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C15H24N5O14P2+"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "560.32"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1=[N+](C2=NC=NC(=C2N1)N)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OC4
C(C(C(O4)CO)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=[N+](C2=NC=NC(=C2N1)N)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(
=O)(O)OP(=O)(O)O[C@@H]4[C@H]([C@H]([C@@H](O4)CO)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 { 293, 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 "560.07949945"
}
},
count {
heavy-atom 36,
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
}
}
}