PC-Compounds ::= {
{
id {
id cid 56973690
},
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,
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
}
},
bonds {
aid1 {
1,
1,
1,
1,
2,
2,
3,
4,
5,
5,
6,
8,
8,
8,
9,
9,
10,
10,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
15,
15,
16,
17,
17,
18,
19,
20,
22
},
aid2 {
3,
4,
6,
7,
14,
16,
13,
17,
15,
29,
31,
16,
18,
19,
19,
20,
18,
22,
21,
22,
21,
33,
34,
14,
15,
23,
17,
24,
16,
25,
26,
27,
28,
20,
30,
21,
32
},
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
}
},
stereo {
tetrahedral {
center 13,
above 3,
top 14,
bottom 15,
below 23,
parity any,
type tetrahedral
},
tetrahedral {
center 14,
above 2,
top 13,
bottom 17,
below 24,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 5,
top 13,
bottom 16,
below 25,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 16,
above 2,
top 8,
bottom 15,
below 26,
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 {
{ 331, 10, -2 },
{ 59883, 10, -4 },
{ 4176, 10, -3 },
{ 331, 10, -2 },
{ 62989, 10, -4 },
{ 231, 10, -2 },
{ 281, 10, -2 },
{ 75719, 10, -4 },
{ 91017, 10, -4 },
{ 79493, 10, -4 },
{ 96441, 10, -4 },
{ 108008, 10, -4 },
{ 5042, 10, -3 },
{ 5042, 10, -3 },
{ 59883, 10, -4 },
{ 65719, 10, -4 },
{ 4176, 10, -3 },
{ 81555, 10, -4 },
{ 81555, 10, -4 },
{ 9106, 10, -3 },
{ 98503, 10, -4 },
{ 86936, 10, -4 },
{ 51077, 10, -4 },
{ 5132, 10, -3 },
{ 66008, 10, -4 },
{ 68536, 10, -4 },
{ 37775, 10, -4 },
{ 45746, 10, -4 },
{ 58849, 10, -4 },
{ 79629, 10, -4 },
{ 2, 10, 0 },
{ 85657, 10, -4 },
{ 112623, 10, -4 },
{ 109287, 10, -4 }
},
y {
{ -2255, 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 },
{ 391, 10, -3 },
{ -20708, 10, -4 },
{ 1754, 10, -4 },
{ -12778, 10, -4 },
{ -22005, 10, -4 },
{ -22005, 10, -4 },
{ 14912, 10, -4 },
{ -21196, 10, -4 },
{ -7625, 10, -4 },
{ 23322, 10, -4 },
{ 5398, 10, -4 },
{ -481, 10, -3 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wavy,
wedge-up,
wedge-down,
wedge-down,
aromatic,
aromatic
},
aid1 {
8,
8,
9,
9,
10,
10,
11,
11,
13,
14,
15,
16,
18,
20
},
aid2 {
18,
19,
19,
20,
18,
22,
21,
22,
3,
24,
5,
8,
20,
21
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2012.05.21"
},
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 { 498, 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 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 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 '00000371C073B8020000000000000000000000000001624000002C48
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 "(4aR,6R,7S)-6-(6-aminopurin-9-yl)-2-hydroxy-2-oxo-4a,6,7,7
a-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 "(4aR,6R,7S)-6-(6-aminopurin-9-yl)-2-hydroxy-2-oxo-4a,6,7,7
a-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 "(4aR,6R,7S)-6-(6-aminopurin-9-
yl)-2-hydroxy-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 "(4aR,6R,7S)-6-(6-aminopurin-9-yl)-2-hydroxy-2-oxo-4a,6,7,7
a-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 "(4aR,6R,7S)-6-(6-aminopurin-9-yl)-2-oxidanyl-2-oxidanylide
ne-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 "(4aR,6R,7S)-6-adenin-9-yl-2-hydroxy-2-keto-4a,6,7,7a-tetra
hydro-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/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)/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 "IVOMOUWHDPKRLL-PKJMTWSGSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { -26, 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 "329.05252012"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C10H12N5O6P"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "329.21"
},
{
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"
},
{
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]2C([C@@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)OP(=O)(
O1)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 { 155, 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 "329.05252012"
}
},
count {
heavy-atom 22,
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 1,
tautomers -1
}
}
}