PC-Compounds ::= {
{
id {
id cid 69439722
},
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
},
element {
p,
na,
na,
o,
o,
o,
o,
o,
o,
o,
o,
o,
n,
n,
n,
n,
n,
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
},
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,
12,
12,
13,
13,
13,
14,
14,
15,
15,
16,
16,
17,
17,
17,
18,
18,
18,
19,
19,
20,
21,
21,
22,
22,
23,
24,
25,
27
},
aid2 {
7,
8,
9,
10,
20,
21,
18,
34,
19,
35,
22,
40,
41,
42,
43,
20,
23,
24,
24,
25,
23,
27,
26,
27,
26,
38,
39,
19,
20,
28,
21,
29,
30,
22,
31,
32,
33,
25,
36,
26,
37
},
order {
single,
single,
single,
double,
single,
single,
single,
single,
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
}
},
stereo {
tetrahedral {
center 18,
above 5,
top 20,
bottom 19,
below 28,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 19,
above 6,
top 18,
bottom 21,
below 29,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 20,
above 4,
top 13,
bottom 18,
below 30,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 21,
above 4,
top 19,
bottom 22,
below 31,
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
},
conformers {
{
x {
{ 100841, 10, -4 },
{ 118069, 10, -4 },
{ 102621, 10, -4 },
{ 75494, 10, -4 },
{ 50115, 10, -4 },
{ 62933, 10, -4 },
{ 9274, 10, -3 },
{ 108941, 10, -4 },
{ 106705, 10, -4 },
{ 94977, 10, -4 },
{ 74395, 10, -4 },
{ 5369, 10, -4 },
{ 62872, 10, -4 },
{ 62872, 10, -4 },
{ 44749, 10, -4 },
{ 36089, 10, -4 },
{ 44749, 10, -4 },
{ 60115, 10, -4 },
{ 66006, 10, -4 },
{ 65978, 10, -4 },
{ 75512, 10, -4 },
{ 83612, 10, -4 },
{ 5341, 10, -3 },
{ 68708, 10, -4 },
{ 5341, 10, -3 },
{ 44749, 10, -4 },
{ 36089, 10, -4 },
{ 57309, 10, -4 },
{ 70398, 10, -4 },
{ 70355, 10, -4 },
{ 81031, 10, -4 },
{ 87088, 10, -4 },
{ 7916, 10, -3 },
{ 47024, 10, -4 },
{ 67089, 10, -4 },
{ 74908, 10, -4 },
{ 3072, 10, -3 },
{ 3938, 10, -3 },
{ 50119, 10, -4 },
{ 79764, 10, -4 },
{ 69025, 10, -4 },
{ 10739, 10, -4 },
{ 0, 10, 0 }
},
y {
{ 61371, 10, -4 },
{ 63151, 10, -4 },
{ 44142, 10, -4 },
{ 43726, 10, -4 },
{ 4877, 10, -3 },
{ 66349, 10, -4 },
{ 55507, 10, -4 },
{ 67235, 10, -4 },
{ 5327, 10, -3 },
{ 69471, 10, -4 },
{ 9093, 10, -3 },
{ 45465, 10, -4 },
{ 31147, 10, -4 },
{ 15053, 10, -4 },
{ 331, 10, -2 },
{ 181, 10, -2 },
{ 31, 10, -2 },
{ 48753, 10, -4 },
{ 56833, 10, -4 },
{ 40652, 10, -4 },
{ 53726, 10, -4 },
{ 5959, 10, -3 },
{ 281, 10, -2 },
{ 231, 10, -2 },
{ 181, 10, -2 },
{ 131, 10, -2 },
{ 281, 10, -2 },
{ 54282, 10, -4 },
{ 61209, 10, -4 },
{ 36261, 10, -4 },
{ 50902, 10, -4 },
{ 64724, 10, -4 },
{ 63905, 10, -4 },
{ 54145, 10, -4 },
{ 70949, 10, -4 },
{ 231, 10, -2 },
{ 312, 10, -2 },
{ 0, 10, 0 },
{ 0, 10, 0 },
{ 9403, 10, -3 },
{ 9403, 10, -3 },
{ 48565, 10, -4 },
{ 48565, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
wedge-down,
wedge-up,
wedge-up,
aromatic,
aromatic
},
aid1 {
13,
13,
14,
14,
15,
15,
16,
16,
18,
19,
20,
21,
23,
25
},
aid2 {
23,
24,
24,
25,
23,
27,
26,
27,
5,
6,
13,
22,
25,
26
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2012.11.26"
},
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 { 469, 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 13
},
{
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 3
},
{
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 '00000371E073BC320000000000000000000000000001624000002C00
0000000000005801F800001E0010082000081CE1970605F0BF4C1710A0410661648080802D1110
A001502028541083580240C8401E44080F0002D30020F030020000000000000000000000000000
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)-5-(6-aminopurin-9-yl)-3,4-dihydrox
y-tetrahydrofuran-2-yl]methyl phosphate;dihydrate"
},
{
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)-5-(6-aminopurin-9-yl)-3,4-dihydrox
y-2-oxolanyl]methyl phosphate;dihydrate"
},
{
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)-5-(6-a
minopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate;dihydrate"
},
{
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)-5-(6-aminopurin-9-yl)-3,4-dihydrox
yoxolan-2-yl]methyl phosphate;dihydrate"
},
{
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-aminopurin-9-yl)-3,4-bis(oxid
anyl)oxolan-2-yl]methyl phosphate;dihydrate"
},
{
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)-5-adenin-9-yl-3,4-dihydroxy-tetrah
ydrofuran-2-yl]methyl phosphate;dihydrate"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C10H14N5O7P.2Na.2H2O/c11-8-5-9(13-2-12-8)15(3-14-
5)10-7(17)6(16)4(22-10)1-21-23(18,19)20;;;;/h2-4,6-7,10,16-17H,1H2,(H2,11,12,1
3)(H2,18,19,20);;;2*1H2/q;2*+1;;/p-2/t4-,6-,7-,10-;;;;/m1..../s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "ZSPLBWXXOWMCCI-KWIZKVQNSA-L"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "427.04810267"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C10H16N5Na2O9P"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "427.22"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)COP(=O)([O-])[O-])O)O)N.O
.O.[Na+].[Na+]"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)
([O-])[O-])O)O)N.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 { 194, 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 "427.04810267"
}
},
count {
heavy-atom 27,
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 5,
tautomers -1
}
}
}