PC-Compounds ::= {
{
id {
id cid 44629927
},
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
},
element {
p,
na,
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
},
charge {
{
aid 2,
value 1
},
{
aid 7,
value -1
}
}
},
bonds {
aid1 {
1,
1,
1,
1,
2,
3,
3,
4,
5,
6,
6,
9,
9,
9,
10,
10,
11,
11,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
16,
16,
17,
18,
18,
19,
20,
21,
23
},
aid2 {
4,
5,
7,
8,
7,
15,
17,
14,
18,
16,
30,
17,
19,
20,
20,
21,
19,
23,
22,
23,
22,
33,
34,
15,
16,
24,
18,
25,
17,
26,
27,
28,
29,
21,
31,
22,
32
},
order {
single,
single,
single,
double,
ionic,
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 14,
above 4,
top 16,
bottom 15,
below 24,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 3,
top 14,
bottom 18,
below 25,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 16,
above 6,
top 14,
bottom 17,
below 26,
parity any,
type tetrahedral
},
tetrahedral {
center 17,
above 3,
top 9,
bottom 16,
below 27,
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
},
conformers {
{
x {
{ 35, 10, -1 },
{ 2, 10, 0 },
{ 61783, 10, -4 },
{ 4366, 10, -3 },
{ 35, 10, -1 },
{ 64889, 10, -4 },
{ 25, 10, -1 },
{ 3, 10, 0 },
{ 77619, 10, -4 },
{ 92917, 10, -4 },
{ 81393, 10, -4 },
{ 98341, 10, -4 },
{ 109908, 10, -4 },
{ 5232, 10, -3 },
{ 5232, 10, -3 },
{ 61783, 10, -4 },
{ 67619, 10, -4 },
{ 4366, 10, -3 },
{ 83455, 10, -4 },
{ 83455, 10, -4 },
{ 9296, 10, -3 },
{ 100403, 10, -4 },
{ 88836, 10, -4 },
{ 5322, 10, -3 },
{ 5322, 10, -3 },
{ 67908, 10, -4 },
{ 70436, 10, -4 },
{ 39675, 10, -4 },
{ 47646, 10, -4 },
{ 60749, 10, -4 },
{ 81529, 10, -4 },
{ 87557, 10, -4 },
{ 114523, 10, -4 },
{ 111187, 10, -4 }
},
y {
{ -2255, 10, -4 },
{ -10916, 10, -4 },
{ -15303, 10, -4 },
{ 2745, 10, -4 },
{ -12255, 10, -4 },
{ 10297, 10, -4 },
{ -2255, 10, -4 },
{ 6405, 10, -4 },
{ -7255, 10, -4 },
{ -12255, 10, -4 },
{ 10577, 10, -4 },
{ 14149, 10, -4 },
{ 1257, 10, -4 },
{ -2255, 10, -4 },
{ -12255, 10, -4 },
{ 792, 10, -4 },
{ -7255, 10, -4 },
{ -17255, 10, -4 },
{ 792, 10, -4 },
{ -15303, 10, -4 },
{ -2315, 10, -4 },
{ 4364, 10, -4 },
{ 17255, 10, -4 },
{ 6197, 10, -4 },
{ -20708, 10, -4 },
{ 1754, 10, -4 },
{ -12778, 10, -4 },
{ -22005, 10, -4 },
{ -22005, 10, -4 },
{ 14912, 10, -4 },
{ -21196, 10, -4 },
{ 23322, 10, -4 },
{ 5398, 10, -4 },
{ -481, 10, -3 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
wedge-up,
wavy,
wedge-down,
aromatic,
aromatic
},
aid1 {
9,
9,
10,
10,
11,
11,
12,
12,
14,
15,
16,
17,
19,
21
},
aid2 {
19,
20,
20,
21,
19,
23,
22,
23,
24,
25,
6,
9,
21,
22
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2010.01.29"
},
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 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 2
},
{
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 '00000371C073B8220000000000000000000000000001624000002C48
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,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"
},
{
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,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"
},
{
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,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"
},
{
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,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"
},
{
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,7aS)-6-(6-aminopurin-9-yl)-2-oxidanidyl-2-o
xidanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol"
},
{
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,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"
},
{
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/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)(H2,11,12,13);/
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 "BXJBFCKTIWRKMQ-MGLVZFEGSA-M"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "351.03446437"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C10H11N5NaO6P"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "351.19"
},
{
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-].[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([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)OP(=O)(O
1)[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 { 158, 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 "351.03446437"
}
},
count {
heavy-atom 23,
atom-chiral 4,
atom-chiral-def 3,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 2,
tautomers -1
}
}
}