PC-Compounds ::= {
{
id {
id cid 71444487
},
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,
44,
45,
46,
47,
48,
49,
50
},
element {
p,
o,
o,
o,
o,
o,
o,
o,
n,
n,
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,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
1,
1,
2,
2,
3,
3,
4,
4,
5,
6,
7,
9,
9,
9,
10,
10,
11,
11,
11,
12,
12,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
17,
17,
18,
18,
19,
19,
20,
20,
22,
23,
24,
24,
24,
26,
26,
26,
27,
28,
28
},
aid2 {
5,
6,
7,
8,
16,
19,
17,
35,
18,
36,
20,
47,
48,
16,
21,
22,
21,
23,
21,
24,
37,
22,
27,
25,
27,
25,
45,
46,
28,
49,
50,
17,
29,
18,
30,
19,
31,
20,
32,
33,
34,
23,
25,
26,
38,
39,
28,
40,
41,
42,
43,
44
},
order {
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 16,
above 2,
top 9,
bottom 17,
below 29,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 17,
above 3,
top 16,
bottom 18,
below 30,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 18,
above 4,
top 17,
bottom 19,
below 31,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 19,
above 2,
top 18,
bottom 20,
below 32,
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,
44,
45,
46,
47,
48,
49,
50
},
conformers {
{
x {
{ 34116, 10, -4 },
{ 4415, 10, -3 },
{ 67609, 10, -4 },
{ 67647, 10, -4 },
{ 3719, 10, -3 },
{ 31042, 10, -4 },
{ 246, 10, -2 },
{ 43632, 10, -4 },
{ 46907, 10, -4 },
{ 46907, 10, -4 },
{ 62743, 10, -4 },
{ 28784, 10, -4 },
{ 20124, 10, -4 },
{ 28784, 10, -4 },
{ 92743, 10, -4 },
{ 50014, 10, -4 },
{ 59529, 10, -4 },
{ 59547, 10, -4 },
{ 50042, 10, -4 },
{ 46968, 10, -4 },
{ 52743, 10, -4 },
{ 37445, 10, -4 },
{ 37445, 10, -4 },
{ 67743, 10, -4 },
{ 28784, 10, -4 },
{ 77743, 10, -4 },
{ 20124, 10, -4 },
{ 82743, 10, -4 },
{ 43888, 10, -4 },
{ 65058, 10, -4 },
{ 58587, 10, -4 },
{ 43919, 10, -4 },
{ 53109, 10, -4 },
{ 47195, 10, -4 },
{ 73278, 10, -4 },
{ 6701, 10, -3 },
{ 65843, 10, -4 },
{ 61917, 10, -4 },
{ 6882, 10, -3 },
{ 83569, 10, -4 },
{ 76666, 10, -4 },
{ 14755, 10, -4 },
{ 76917, 10, -4 },
{ 8382, 10, -3 },
{ 23415, 10, -4 },
{ 34154, 10, -4 },
{ 2498, 10, -3 },
{ 2, 10, 0 },
{ 95843, 10, -4 },
{ 95843, 10, -4 }
},
y {
{ 33573, 10, -4 },
{ 4365, 10, -4 },
{ -6554, 10, -4 },
{ 15202, 10, -4 },
{ 24057, 10, -4 },
{ 43088, 10, -4 },
{ 30499, 10, -4 },
{ 36646, 10, -4 },
{ -13241, 10, -4 },
{ -29335, 10, -4 },
{ -21288, 10, -4 },
{ -11288, 10, -4 },
{ -26288, 10, -4 },
{ -41288, 10, -4 },
{ -38609, 10, -4 },
{ -3736, 10, -4 },
{ -662, 10, -4 },
{ 9338, 10, -4 },
{ 12445, 10, -4 },
{ 21961, 10, -4 },
{ -21288, 10, -4 },
{ -16288, 10, -4 },
{ -26288, 10, -4 },
{ -29948, 10, -4 },
{ -31288, 10, -4 },
{ -29948, 10, -4 },
{ -16288, 10, -4 },
{ -38609, 10, -4 },
{ -4695, 10, -4 },
{ 2143, 10, -4 },
{ 15463, 10, -4 },
{ 13425, 10, -4 },
{ 22813, 10, -4 },
{ 28157, 10, -4 },
{ -4042, 10, -4 },
{ 21369, 10, -4 },
{ -15919, 10, -4 },
{ -32069, 10, -4 },
{ -36054, 10, -4 },
{ -27828, 10, -4 },
{ -23843, 10, -4 },
{ -13188, 10, -4 },
{ -40729, 10, -4 },
{ -44714, 10, -4 },
{ -44388, 10, -4 },
{ -44388, 10, -4 },
{ 44388, 10, -4 },
{ 34656, 10, -4 },
{ -43978, 10, -4 },
{ -33239, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
wedge-up,
wedge-up,
wedge-down,
aromatic,
aromatic
},
aid1 {
9,
9,
10,
10,
12,
12,
13,
13,
16,
17,
18,
19,
22,
23
},
aid2 {
21,
22,
21,
23,
22,
27,
25,
27,
9,
3,
4,
20,
23,
25
}
}
}
}
}
},
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 { 571, 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 13
},
{
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 7
},
{
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 8
},
{
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
0000000000005801F800001E0010082000081CE1970605F0BFCC1710A0410661648080802D1110
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,3S,4R,5R)-5-[6-amino-8-(3-aminopropylamino)purin-9-yl
]-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl dihydrogen 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,3S,4R,5R)-5-[6-amino-8-(3-aminopropylamino)-9-purinyl
]-3,4-dihydroxy-2-oxolanyl]methyl dihydrogen 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,3S,4R,5R)-5-[6-amino-8-(3
-aminopropylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen
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,3S,4R,5R)-5-[6-amino-8-(3-aminopropylamino)purin-9-yl
]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen 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,3S,4R,5R)-5-[6-azanyl-8-(3-azanylpropylamino)purin-9-
yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl dihydrogen 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,3S,4R,5R)-5-[6-amino-8-(3-aminopropylamino)purin-9-yl
]-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl dihydrogen 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/C13H22N7O7P/c14-2-1-3-16-13-19-7-10(15)17-5-18-11
(7)20(13)12-9(22)8(21)6(27-12)4-26-28(23,24)25/h5-6,8-9,12,21-22H,1-4,14H2,(H,
16,19)(H2,15,17,18)(H2,23,24,25)/t6-,8-,9-,12-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "VTFFYINLPPNZSF-WOUKDFQISA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { -55, 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 "419.13183306"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C13H22N7O7P"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "419.33"
},
{
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)NCCCN)C3C(C(C(O3)COP(=O)(O)O)O)O)N"
},
{
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)NCCCN)[C@H]3[C@@H]([C@@H]([C@H](O3)
COP(=O)(O)O)O)O)N"
},
{
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 { 224, 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 "419.13183306"
}
},
count {
heavy-atom 28,
atom-chiral 4,
atom-chiral-def 4,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}