PC-Compounds ::= {
{
id {
id cid 71299667
},
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
},
element {
p,
na,
na,
o,
o,
o,
o,
o,
o,
o,
n,
n,
n,
n,
n,
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
},
charge {
{
aid 2,
value 1
},
{
aid 3,
value 1
},
{
aid 8,
value -1
},
{
aid 9,
value -1
}
}
},
bonds {
aid1 {
1,
1,
1,
1,
4,
4,
5,
5,
6,
6,
7,
11,
11,
11,
12,
12,
13,
13,
14,
14,
15,
15,
15,
16,
16,
16,
17,
17,
18,
19,
19,
20,
20,
21,
22,
23,
25,
26,
26,
26
},
aid2 {
7,
8,
9,
10,
18,
19,
16,
33,
17,
34,
20,
18,
21,
22,
22,
23,
21,
25,
24,
25,
24,
26,
37,
17,
18,
27,
19,
28,
29,
20,
30,
31,
32,
23,
35,
24,
36,
38,
39,
40
},
order {
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 16,
above 5,
top 18,
bottom 17,
below 27,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 17,
above 6,
top 16,
bottom 19,
below 28,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 18,
above 4,
top 11,
bottom 16,
below 29,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 19,
above 4,
top 17,
bottom 20,
below 30,
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
},
conformers {
{
x {
{ 84752, 10, -4 },
{ 10198, 10, -3 },
{ 86532, 10, -4 },
{ 59405, 10, -4 },
{ 34026, 10, -4 },
{ 46844, 10, -4 },
{ 76651, 10, -4 },
{ 92852, 10, -4 },
{ 90615, 10, -4 },
{ 78888, 10, -4 },
{ 46783, 10, -4 },
{ 46783, 10, -4 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 2866, 10, -3 },
{ 44026, 10, -4 },
{ 49917, 10, -4 },
{ 49889, 10, -4 },
{ 59422, 10, -4 },
{ 67523, 10, -4 },
{ 3732, 10, -3 },
{ 52619, 10, -4 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 4122, 10, -3 },
{ 54309, 10, -4 },
{ 54266, 10, -4 },
{ 64942, 10, -4 },
{ 70999, 10, -4 },
{ 6307, 10, -3 },
{ 30935, 10, -4 },
{ 51, 10, -1 },
{ 58819, 10, -4 },
{ 14631, 10, -4 },
{ 3403, 10, -3 },
{ 169, 10, -2 },
{ 14631, 10, -4 },
{ 231, 10, -2 }
},
y {
{ 26846, 10, -4 },
{ 28627, 10, -4 },
{ 9617, 10, -4 },
{ 9202, 10, -4 },
{ 14246, 10, -4 },
{ 31824, 10, -4 },
{ 20982, 10, -4 },
{ 3271, 10, -3 },
{ 18746, 10, -4 },
{ 34946, 10, -4 },
{ -3377, 10, -4 },
{ -19472, 10, -4 },
{ -1425, 10, -4 },
{ -16424, 10, -4 },
{ -31425, 10, -4 },
{ 14228, 10, -4 },
{ 22308, 10, -4 },
{ 6128, 10, -4 },
{ 19202, 10, -4 },
{ 25066, 10, -4 },
{ -6425, 10, -4 },
{ -11424, 10, -4 },
{ -16424, 10, -4 },
{ -21425, 10, -4 },
{ -6425, 10, -4 },
{ -36424, 10, -4 },
{ 19757, 10, -4 },
{ 26685, 10, -4 },
{ 1736, 10, -4 },
{ 16377, 10, -4 },
{ 302, 10, -2 },
{ 2938, 10, -3 },
{ 1962, 10, -3 },
{ 36424, 10, -4 },
{ -11424, 10, -4 },
{ -3325, 10, -4 },
{ -34524, 10, -4 },
{ -31055, 10, -4 },
{ -39524, 10, -4 },
{ -41794, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
wedge-down,
wedge-up,
wedge-up,
aromatic,
aromatic
},
aid1 {
11,
11,
12,
12,
13,
13,
14,
14,
16,
17,
18,
19,
21,
23
},
aid2 {
21,
22,
22,
23,
21,
25,
24,
25,
5,
6,
11,
20,
23,
24
}
}
}
}
}
},
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 { 484, 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 11
},
{
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 3
},
{
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 4
},
{
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 '00000371C073B8320000000000000000000000000001624000002C00
0000000000005801F800001E0010082000081CE1970607F0BFCC1710A0410661648080802D1110
A00150A028541083580240C8401E44080F0002D30020F030020000000000000000000000000000
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 "disodium;[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(methylamino)pu
rin-9-yl]tetrahydrofuran-2-yl]methyl 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 "disodium;[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(methylamino)-9
-purinyl]-2-oxolanyl]methyl 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 "disodium;[(2R,3S,4R,5R)-3,4-di
hydroxy-5-[6-(methylamino)purin-9-yl]oxolan-2-yl]methyl 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 "disodium;[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(methylamino)pu
rin-9-yl]oxolan-2-yl]methyl 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 "disodium;[(2R,3S,4R,5R)-5-[6-(methylamino)purin-9-yl]-3,4-
bis(oxidanyl)oxolan-2-yl]methyl 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 "disodium;[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(methylamino)pu
rin-9-yl]tetrahydrofuran-2-yl]methyl 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/C11H16N5O7P.2Na/c1-12-9-6-10(14-3-13-9)16(4-15-6)
11-8(18)7(17)5(23-11)2-22-24(19,20)21;;/h3-5,7-8,11,17-18H,2H2,1H3,(H,12,13,14
)(H2,19,20,21);;/q;2*+1/p-2/t5-,7-,8-,11-;;/m1../s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "HFOKUKRAZPHTHH-LYYWGVPGSA-L"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "405.04262336"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C11H14N5Na2O7P"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "405.21"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CNC1=C2C(=NC=N1)N(C=N2)C3C(C(C(O3)COP(=O)([O-])[O-])O)O.[N
a+].[Na+]"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CNC1=C2C(=NC=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O
)([O-])[O-])O)O.[Na+].[Na+]"
},
{
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 { 178, 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 "405.04262336"
}
},
count {
heavy-atom 26,
atom-chiral 4,
atom-chiral-def 4,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 3,
tautomers -1
}
}
}