PC-Compounds ::= {
{
id {
id cid 70640620
},
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
},
element {
o,
o,
o,
o,
n,
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,
2,
2,
3,
3,
4,
4,
5,
5,
5,
6,
6,
7,
7,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
13,
13,
14,
14,
15,
15,
16,
17,
18,
19,
19,
19
},
aid2 {
12,
14,
11,
19,
13,
28,
15,
33,
12,
16,
17,
17,
18,
16,
21,
20,
21,
20,
34,
35,
21,
36,
37,
12,
13,
22,
23,
14,
24,
15,
25,
26,
27,
18,
29,
20,
30,
31,
32
},
order {
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,
single,
single,
single,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 11,
above 2,
top 12,
bottom 13,
below 22,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 1,
top 5,
bottom 11,
below 23,
parity any,
type tetrahedral
},
tetrahedral {
center 13,
above 3,
top 11,
bottom 14,
below 24,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 1,
top 13,
bottom 15,
below 25,
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
},
conformers {
{
x {
{ 58055, 10, -4 },
{ 81515, 10, -4 },
{ 81552, 10, -4 },
{ 67577, 10, -4 },
{ 60812, 10, -4 },
{ 60812, 10, -4 },
{ 4269, 10, -3 },
{ 3403, 10, -3 },
{ 4269, 10, -3 },
{ 25369, 10, -4 },
{ 73435, 10, -4 },
{ 63919, 10, -4 },
{ 73452, 10, -4 },
{ 63947, 10, -4 },
{ 60873, 10, -4 },
{ 5135, 10, -3 },
{ 66648, 10, -4 },
{ 5135, 10, -3 },
{ 90657, 10, -4 },
{ 4269, 10, -3 },
{ 3403, 10, -3 },
{ 72454, 10, -4 },
{ 57794, 10, -4 },
{ 72493, 10, -4 },
{ 57825, 10, -4 },
{ 57065, 10, -4 },
{ 55394, 10, -4 },
{ 80915, 10, -4 },
{ 72848, 10, -4 },
{ 93169, 10, -4 },
{ 96326, 10, -4 },
{ 88145, 10, -4 },
{ 65672, 10, -4 },
{ 3732, 10, -3 },
{ 48059, 10, -4 },
{ 2, 10, 0 },
{ 25369, 10, -4 }
},
y {
{ 8919, 10, -4 },
{ -2, 10, -1 },
{ 19756, 10, -4 },
{ 33934, 10, -4 },
{ -8687, 10, -4 },
{ -24782, 10, -4 },
{ -6734, 10, -4 },
{ -21734, 10, -4 },
{ -36734, 10, -4 },
{ -6734, 10, -4 },
{ 3892, 10, -4 },
{ 818, 10, -4 },
{ 13892, 10, -4 },
{ 16999, 10, -4 },
{ 26514, 10, -4 },
{ -11734, 10, -4 },
{ -16734, 10, -4 },
{ -21734, 10, -4 },
{ 2052, 10, -4 },
{ -26734, 10, -4 },
{ -11734, 10, -4 },
{ -223, 10, -3 },
{ -141, 10, -4 },
{ 20017, 10, -4 },
{ 17979, 10, -4 },
{ 31407, 10, -4 },
{ 23613, 10, -4 },
{ 25923, 10, -4 },
{ -16734, 10, -4 },
{ -3617, 10, -4 },
{ 4564, 10, -4 },
{ 772, 10, -3 },
{ 39834, 10, -4 },
{ -39834, 10, -4 },
{ -39834, 10, -4 },
{ -9834, 10, -4 },
{ -534, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
wavy,
wedge-up,
wedge-down,
aromatic,
aromatic
},
aid1 {
5,
5,
6,
6,
7,
7,
8,
8,
11,
12,
13,
14,
16,
18
},
aid2 {
16,
17,
17,
18,
16,
21,
20,
21,
2,
5,
3,
15,
18,
20
}
}
}
}
}
},
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 { 377, 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 9
},
{
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 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 '00000371E073B8000000000000000000000000000001624000002C00
0000000000005801F800001E0010080000081CE1970607F0BF4C1600A0010661640080802D1110
A001502028541083580240C8401F44080F0002D30020F030020000000000000000000000000000
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,3R,4R)-5-(2,6-diaminopurin-9-yl)-2-(hydroxymethyl)-4-m
ethoxy-tetrahydrofuran-3-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 "(2R,3R,4R)-5-(2,6-diamino-9-purinyl)-2-(hydroxymethyl)-4-m
ethoxy-3-oxolanol"
},
{
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,3R,4R)-5-(2,6-diaminopurin-9-yl)-
2-(hydroxymethyl)-4-methoxyoxolan-3-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 "(2R,3R,4R)-5-(2,6-diaminopurin-9-yl)-2-(hydroxymethyl)-4-m
ethoxyoxolan-3-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 "(2R,3R,4R)-5-[2,6-bis(azanyl)purin-9-yl]-2-(hydroxymethyl)
-4-methoxy-oxolan-3-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 "(2R,3R,4R)-5-(2,6-diaminopurin-9-yl)-4-methoxy-2-methylol-
tetrahydrofuran-3-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/C11H16N6O4/c1-20-7-6(19)4(2-18)21-10(7)17-3-14-5-
8(12)15-11(13)16-9(5)17/h3-4,6-7,10,18-19H,2H2,1H3,(H4,12,13,15,16)/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 "JLWUWXCKSOIFPS-VTHZCTBJSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { -1, 10, 0 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "296.12330301"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C11H16N6O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "296.28"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "COC1C(C(OC1N2C=NC3=C(N=C(N=C32)N)N)CO)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CO[C@@H]1[C@@H]([C@H](OC1N2C=NC3=C(N=C(N=C32)N)N)CO)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 "296.12330301"
}
},
count {
heavy-atom 21,
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
}
}
}