PC-Compounds ::= {
{
id {
id cid 49801965
},
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,
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
},
charge {
{
aid 2,
value 1
},
{
aid 7,
value -1
}
}
},
bonds {
aid1 {
1,
1,
1,
1,
2,
3,
3,
4,
5,
6,
6,
9,
9,
10,
10,
11,
11,
11,
12,
12,
13,
13,
14,
14,
15,
15,
15,
16,
16,
16,
17,
17,
18,
18,
19,
20,
20,
21,
22,
23,
25
},
aid2 {
4,
5,
7,
8,
7,
17,
19,
16,
20,
18,
32,
37,
38,
39,
40,
19,
21,
22,
22,
23,
21,
25,
24,
25,
24,
35,
36,
17,
18,
26,
20,
27,
19,
28,
29,
30,
31,
23,
33,
24,
34
},
order {
single,
single,
single,
double,
ionic,
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 16,
above 4,
top 18,
bottom 17,
below 26,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 17,
above 3,
top 16,
bottom 20,
below 27,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 18,
above 6,
top 19,
bottom 16,
below 28,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 19,
above 3,
top 11,
bottom 18,
below 29,
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 {
{ 15, 10, -1 },
{ 0, 10, 0 },
{ 41783, 10, -4 },
{ 2366, 10, -3 },
{ 15, 10, -1 },
{ 44889, 10, -4 },
{ 5, 10, -1 },
{ 1, 10, 0 },
{ 47261, 10, -4 },
{ 47261, 10, -4 },
{ 57619, 10, -4 },
{ 72917, 10, -4 },
{ 61393, 10, -4 },
{ 78341, 10, -4 },
{ 89908, 10, -4 },
{ 3232, 10, -3 },
{ 3232, 10, -3 },
{ 41783, 10, -4 },
{ 47619, 10, -4 },
{ 2366, 10, -3 },
{ 63455, 10, -4 },
{ 63455, 10, -4 },
{ 7296, 10, -3 },
{ 80403, 10, -4 },
{ 68836, 10, -4 },
{ 3322, 10, -3 },
{ 3322, 10, -3 },
{ 47908, 10, -4 },
{ 50436, 10, -4 },
{ 19675, 10, -4 },
{ 27646, 10, -4 },
{ 40749, 10, -4 },
{ 61529, 10, -4 },
{ 67557, 10, -4 },
{ 94523, 10, -4 },
{ 91187, 10, -4 },
{ 52631, 10, -4 },
{ 41892, 10, -4 },
{ 52631, 10, -4 },
{ 41892, 10, -4 }
},
y {
{ 1975, 10, -3 },
{ 11089, 10, -4 },
{ 6702, 10, -4 },
{ 2475, 10, -3 },
{ 9749, 10, -4 },
{ 32302, 10, -4 },
{ 1975, 10, -3 },
{ 2841, 10, -3 },
{ 65289, 10, -4 },
{ 90242, 10, -4 },
{ 1475, 10, -3 },
{ 9749, 10, -4 },
{ 32582, 10, -4 },
{ 36154, 10, -4 },
{ 23262, 10, -4 },
{ 1975, 10, -3 },
{ 9749, 10, -4 },
{ 22797, 10, -4 },
{ 1475, 10, -3 },
{ 4749, 10, -4 },
{ 22797, 10, -4 },
{ 6702, 10, -4 },
{ 1969, 10, -3 },
{ 26369, 10, -4 },
{ 3926, 10, -3 },
{ 28202, 10, -4 },
{ 1297, 10, -4 },
{ 23759, 10, -4 },
{ 9226, 10, -4 },
{ 0, 10, 0 },
{ 0, 10, 0 },
{ 36917, 10, -4 },
{ 809, 10, -4 },
{ 45327, 10, -4 },
{ 27403, 10, -4 },
{ 17195, 10, -4 },
{ 68389, 10, -4 },
{ 68389, 10, -4 },
{ 93342, 10, -4 },
{ 93342, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
wedge-up,
wedge-up,
wedge-down,
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,
26,
27,
6,
11,
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 { 504, 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 12
},
{
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 4
},
{
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 1
},
{
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 '00000371C073BC220000000000000000000000000001624000002C48
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 "sodium;(4aR,6R,7R,7aS)-6-(6-aminopurin-9-yl)-2-oxido-2-oxo
-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol;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 "sodium;(4aR,6R,7R,7aS)-6-(6-aminopurin-9-yl)-2-oxido-2-oxo
-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphorin-7-ol;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 "sodium;(4aR,6R,7R,7a
S)-6-(6-aminopurin-9-yl)-2-oxido-2-oxo-4a,6,7,7a-tetrahydro-
4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol;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 "sodium;(4aR,6R,7R,7aS)-6-(6-aminopurin-9-yl)-2-oxido-2-oxo
-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol;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 "sodium;(4aR,6R,7R,7aS)-6-(6-aminopurin-9-yl)-2-oxidanidyl-
2-oxidanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol
;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 "sodium;(4aR,6R,7R,7aS)-6-adenin-9-yl-2-keto-2-oxido-4a,6,7
,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphorin-7-ol;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/C10H12N5O6P.Na.2H2O/c11-8-5-9(13-2-12-8)15(3-14-5
)10-6(16)7-4(20-10)1-19-22(17,18)21-7;;;/h2-4,6-7,10,16H,1H2,(H,17,18)(H2,11,1
2,13);;2*1H2/q;+1;;/p-1/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 "TYJYXPLDLMHETO-MSQVLRTGSA-M"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "387.05559373"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C10H15N5NaO8P"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "387.22"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1C2C(C(C(O2)N3C=NC4=C(N=CN=C43)N)O)OP(=O)(O1)[O-].O.O.[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[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)OP(=
O)(O1)[O-].O.O.[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 { 16, 10, 1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "387.05559373"
}
},
count {
heavy-atom 25,
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 4,
tautomers -1
}
}
}