PC-Compounds ::= {
{
id {
id cid 71268047
},
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,
41,
42,
43
},
element {
o,
o,
o,
o,
o,
o,
n,
n,
n,
n,
n,
c,
c,
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,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
6,
7,
7,
7,
8,
8,
9,
9,
10,
10,
10,
11,
11,
12,
12,
12,
13,
14,
14,
15,
15,
16,
16,
17,
18,
19,
21,
21,
21,
22,
23,
23,
24,
24
},
aid2 {
13,
15,
12,
31,
14,
32,
16,
34,
23,
42,
24,
43,
13,
17,
18,
18,
19,
17,
22,
20,
21,
36,
20,
22,
13,
14,
25,
26,
15,
27,
16,
28,
29,
30,
19,
33,
20,
23,
24,
35,
37,
38,
39,
40,
41
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 12,
above 2,
top 13,
bottom 14,
below 25,
parity any,
type tetrahedral
},
tetrahedral {
center 13,
above 1,
top 7,
bottom 12,
below 26,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 3,
top 15,
bottom 12,
below 27,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 1,
top 14,
bottom 16,
below 28,
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,
41,
42,
43
},
conformers {
{
x {
{ 82095, 10, -4 },
{ 56715, 10, -4 },
{ 69534, 10, -4 },
{ 99341, 10, -4 },
{ 3403, 10, -3 },
{ 25369, 10, -4 },
{ 69473, 10, -4 },
{ 69473, 10, -4 },
{ 5135, 10, -3 },
{ 5135, 10, -3 },
{ 4269, 10, -3 },
{ 66715, 10, -4 },
{ 72579, 10, -4 },
{ 72607, 10, -4 },
{ 82112, 10, -4 },
{ 90213, 10, -4 },
{ 6001, 10, -3 },
{ 75309, 10, -4 },
{ 6001, 10, -3 },
{ 5135, 10, -3 },
{ 4269, 10, -3 },
{ 4269, 10, -3 },
{ 4269, 10, -3 },
{ 3403, 10, -3 },
{ 6391, 10, -3 },
{ 66454, 10, -4 },
{ 66485, 10, -4 },
{ 87632, 10, -4 },
{ 93689, 10, -4 },
{ 8576, 10, -3 },
{ 53625, 10, -4 },
{ 7369, 10, -3 },
{ 81509, 10, -4 },
{ 104363, 10, -4 },
{ 4269, 10, -3 },
{ 5672, 10, -3 },
{ 3732, 10, -3 },
{ 4481, 10, -3 },
{ 48796, 10, -4 },
{ 38015, 10, -4 },
{ 30044, 10, -4 },
{ 3403, 10, -3 },
{ 2, 10, 0 }
},
y {
{ 19802, 10, -4 },
{ 24846, 10, -4 },
{ 42424, 10, -4 },
{ 31582, 10, -4 },
{ -40824, 10, -4 },
{ -25824, 10, -4 },
{ 7223, 10, -4 },
{ -8872, 10, -4 },
{ 9175, 10, -4 },
{ -20824, 10, -4 },
{ -5825, 10, -4 },
{ 24828, 10, -4 },
{ 16728, 10, -4 },
{ 32908, 10, -4 },
{ 29802, 10, -4 },
{ 35666, 10, -4 },
{ 4175, 10, -4 },
{ -825, 10, -4 },
{ -5825, 10, -4 },
{ -10824, 10, -4 },
{ -25824, 10, -4 },
{ 4175, 10, -4 },
{ -35824, 10, -4 },
{ -20824, 10, -4 },
{ 30357, 10, -4 },
{ 15769, 10, -4 },
{ 33889, 10, -4 },
{ 26977, 10, -4 },
{ 408, 10, -2 },
{ 3998, 10, -3 },
{ 3022, 10, -3 },
{ 47024, 10, -4 },
{ -825, 10, -4 },
{ 35218, 10, -4 },
{ -19624, 10, -4 },
{ -23925, 10, -4 },
{ 7275, 10, -4 },
{ -41651, 10, -4 },
{ -34748, 10, -4 },
{ -16075, 10, -4 },
{ -16075, 10, -4 },
{ -47024, 10, -4 },
{ -22724, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wavy,
wedge-up,
wedge-up,
wedge-up,
aromatic,
aromatic
},
aid1 {
7,
7,
8,
8,
9,
9,
11,
11,
12,
13,
14,
15,
17,
19
},
aid2 {
17,
18,
18,
19,
17,
22,
20,
22,
2,
7,
3,
16,
19,
20
}
}
}
}
}
},
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 { 416, 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 6
},
{
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 6
},
{
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
0000000000005801F800001E0010080000083CE1970605F0BFCC1600A0010661640080802D1110
A00150A028541083580240C8401E44080F1002D30020F030020000000000000000000000000000
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,4R,5R)-2-[6-[[2-hydroxy-1-(hydroxymethyl)ethyl]amino]p
urin-9-yl]-5-(hydroxymethyl)tetrahydrofuran-3,4-diol"
},
{
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,4R,5R)-2-[6-(1,3-dihydroxypropan-2-ylamino)-9-purinyl]
-5-(hydroxymethyl)oxolane-3,4-diol"
},
{
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,4R,5R)-2-[6-(1,3-dihydroxypropan-
2-ylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol"
},
{
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,4R,5R)-2-[6-(1,3-dihydroxypropan-2-ylamino)purin-9-yl]
-5-(hydroxymethyl)oxolane-3,4-diol"
},
{
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,4R,5R)-2-[6-[1,3-bis(oxidanyl)propan-2-ylamino]purin-9
-yl]-5-(hydroxymethyl)oxolane-3,4-diol"
},
{
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,4R,5R)-2-[6-[(2-hydroxy-1-methylol-ethyl)amino]purin-9
-yl]-5-methylol-tetrahydrofuran-3,4-diol"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C13H19N5O6/c19-1-6(2-20)17-11-8-12(15-4-14-11)18(
5-16-8)13-10(23)9(22)7(3-21)24-13/h4-7,9-10,13,19-23H,1-3H2,(H,14,15,17)/t7-,9
+,10?,13-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "ARWCZOIXSIHAPQ-ZIUXOXTBSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { -17, 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 "341.13353334"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C13H19N5O6"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "341.32"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)CO)O)O)NC(CO)CO"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1=NC(=C2C(=N1)N(C=N2)[C@H]3C([C@H]([C@H](O3)CO)O)O)NC(CO)
CO"
},
{
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 { 166, 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 "341.13353334"
}
},
count {
heavy-atom 24,
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
}
}
}