PC-Compounds ::= {
{
id {
id cid 71125059
},
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
},
element {
p,
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,
h,
h
}
},
bonds {
aid1 {
1,
1,
1,
1,
2,
2,
3,
3,
4,
5,
6,
8,
8,
8,
9,
9,
10,
10,
11,
11,
12,
12,
12,
13,
13,
13,
14,
15,
15,
15,
16,
16,
17,
17,
18,
19,
20,
22,
23,
23,
23
},
aid2 {
4,
5,
6,
7,
14,
16,
13,
31,
17,
23,
36,
14,
18,
19,
19,
20,
18,
22,
21,
22,
21,
34,
35,
14,
15,
24,
25,
16,
26,
27,
17,
28,
29,
30,
20,
32,
21,
33,
37,
38,
39
},
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,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 13,
above 3,
top 14,
bottom 15,
below 24,
parity any,
type tetrahedral
},
tetrahedral {
center 14,
above 2,
top 13,
bottom 8,
below 25,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 16,
above 2,
top 17,
bottom 15,
below 28,
parity counterclockwise,
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
},
conformers {
{
x {
{ 74595, 10, -4 },
{ 59405, 10, -4 },
{ 34026, 10, -4 },
{ 66495, 10, -4 },
{ 82695, 10, -4 },
{ 68731, 10, -4 },
{ 80459, 10, -4 },
{ 46783, 10, -4 },
{ 46783, 10, -4 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 2866, 10, -3 },
{ 44026, 10, -4 },
{ 49889, 10, -4 },
{ 49917, 10, -4 },
{ 59422, 10, -4 },
{ 67523, 10, -4 },
{ 3732, 10, -3 },
{ 52619, 10, -4 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 81667, 10, -4 },
{ 4122, 10, -3 },
{ 54266, 10, -4 },
{ 52449, 10, -4 },
{ 44553, 10, -4 },
{ 64942, 10, -4 },
{ 70231, 10, -4 },
{ 73486, 10, -4 },
{ 30935, 10, -4 },
{ 58819, 10, -4 },
{ 14631, 10, -4 },
{ 23291, 10, -4 },
{ 3403, 10, -3 },
{ 62564, 10, -4 },
{ 87834, 10, -4 },
{ 8103, 10, -3 },
{ 755, 10, -2 }
},
y {
{ 29795, 10, -4 },
{ -188, 10, -3 },
{ 3164, 10, -4 },
{ 23931, 10, -4 },
{ 35659, 10, -4 },
{ 37895, 10, -4 },
{ 21695, 10, -4 },
{ -14459, 10, -4 },
{ -30553, 10, -4 },
{ -12506, 10, -4 },
{ -27506, 10, -4 },
{ -42506, 10, -4 },
{ 3147, 10, -4 },
{ -4953, 10, -4 },
{ 11227, 10, -4 },
{ 812, 10, -3 },
{ 13984, 10, -4 },
{ -17506, 10, -4 },
{ -22506, 10, -4 },
{ -27506, 10, -4 },
{ -32506, 10, -4 },
{ -17506, 10, -4 },
{ 45606, 10, -4 },
{ 8676, 10, -4 },
{ -9345, 10, -4 },
{ 16887, 10, -4 },
{ 14336, 10, -4 },
{ 5296, 10, -4 },
{ 8407, 10, -4 },
{ 15683, 10, -4 },
{ 8539, 10, -4 },
{ -22506, 10, -4 },
{ -14406, 10, -4 },
{ -45606, 10, -4 },
{ -45606, 10, -4 },
{ 37258, 10, -4 },
{ 46243, 10, -4 },
{ 51773, 10, -4 },
{ 44968, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wavy,
wedge-down,
wedge-down,
aromatic,
aromatic
},
aid1 {
8,
8,
9,
9,
10,
10,
11,
11,
13,
14,
16,
18,
20
},
aid2 {
18,
19,
19,
20,
18,
22,
21,
22,
3,
8,
17,
20,
21
}
}
}
}
}
},
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 { 472, 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 5
},
{
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 '00000371E073B8020000000000000000000000000001624000002C00
0000000000005801F800001E0010082000081CE1970607F0BF4C1710A0410661648080802D1110
A001502028541083580240C8401E44080D0002D30020F030020000000000000000000000000000
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 "[(2R,5S)-5-(6-aminopurin-9-yl)-4-hydroxy-tetrahydrofuran-2
-yl]methyl methyl hydrogen 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 "[(2R,5S)-5-(6-aminopurin-9-yl)-4-hydroxy-2-oxolanyl]methyl
methyl hydrogen 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 "[(2R,5S)-5-(6-aminopurin-9-yl)-4-hydroxyoxol
an-2-yl]methyl methyl hydrogen 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 "[(2R,5S)-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methyl
methyl hydrogen 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 "[(2R,5S)-5-(6-aminopurin-9-yl)-4-oxidanyl-oxolan-2-yl]meth
yl methyl hydrogen 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 "[(2R,5S)-5-adenin-9-yl-4-hydroxy-tetrahydrofuran-2-yl]meth
yl methyl hydrogen 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/C11H16N5O6P/c1-20-23(18,19)21-3-6-2-7(17)11(22-6)
16-5-15-8-9(12)13-4-14-10(8)16/h4-7,11,17H,2-3H2,1H3,(H,18,19)(H2,12,13,14)/t6
-,7?,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 "HGDRUAPEHAEEGE-XGLFCGLISA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { -18, 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 "345.08382024"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C11H16N5O6P"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "345.25"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "COP(=O)(O)OCC1CC(C(O1)N2C=NC3=C(N=CN=C32)N)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "COP(=O)(O)OC[C@H]1CC([C@H](O1)N2C=NC3=C(N=CN=C32)N)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 "345.08382024"
}
},
count {
heavy-atom 23,
atom-chiral 3,
atom-chiral-def 2,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}