PC-Compounds ::= {
{
id {
id cid 70691284
},
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,
51,
52,
53,
54,
55,
56,
57,
58,
59,
60,
61,
62,
63,
64,
65,
66
},
element {
p,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
n,
n,
n,
n,
n,
n,
n,
n,
n,
n,
c,
c,
c,
c,
c,
c,
c,
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,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
1,
1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
6,
7,
7,
8,
9,
10,
12,
12,
12,
13,
13,
13,
14,
14,
15,
15,
16,
16,
17,
17,
18,
18,
19,
19,
20,
20,
20,
21,
21,
21,
22,
22,
22,
23,
23,
23,
24,
24,
25,
25,
26,
26,
27,
27,
28,
29,
30,
30,
31,
31,
32,
33,
34,
35,
36,
37,
40,
41
},
aid2 {
8,
9,
10,
11,
24,
28,
26,
29,
22,
54,
23,
55,
25,
56,
27,
57,
30,
31,
60,
28,
32,
34,
29,
33,
35,
34,
36,
35,
37,
32,
40,
33,
41,
38,
40,
39,
41,
38,
63,
64,
39,
65,
66,
24,
25,
42,
26,
27,
43,
30,
44,
28,
45,
31,
46,
29,
47,
48,
49,
50,
51,
52,
53,
36,
37,
58,
59,
38,
39,
61,
62
},
order {
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
double,
single,
double,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single
}
},
stereo {
tetrahedral {
center 22,
above 4,
top 25,
bottom 24,
below 42,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 23,
above 5,
top 27,
bottom 26,
below 43,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 24,
above 2,
top 22,
bottom 30,
below 44,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 25,
above 6,
top 22,
bottom 28,
below 45,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 26,
above 3,
top 23,
bottom 31,
below 46,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 27,
above 7,
top 23,
bottom 29,
below 47,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 28,
above 2,
top 12,
bottom 25,
below 48,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 29,
above 3,
top 27,
bottom 13,
below 49,
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,
40,
41,
42,
43,
44,
45,
46,
47,
48,
49,
50,
51,
52,
53,
54,
55,
56,
57,
58,
59,
60,
61,
62,
63,
64,
65,
66
},
conformers {
{
x {
{ 84752, 10, -4 },
{ 59405, 10, -4 },
{ 119586, 10, -4 },
{ 46844, 10, -4 },
{ 102018, 10, -4 },
{ 34026, 10, -4 },
{ 12272, 10, -3 },
{ 76651, 10, -4 },
{ 92852, 10, -4 },
{ 90615, 10, -4 },
{ 78888, 10, -4 },
{ 46783, 10, -4 },
{ 135478, 10, -4 },
{ 46783, 10, -4 },
{ 150767, 10, -4 },
{ 2866, 10, -3 },
{ 139282, 10, -4 },
{ 2, 10, 0 },
{ 156237, 10, -4 },
{ 2866, 10, -3 },
{ 167782, 10, -4 },
{ 49917, 10, -4 },
{ 110098, 10, -4 },
{ 59422, 10, -4 },
{ 44026, 10, -4 },
{ 110081, 10, -4 },
{ 119614, 10, -4 },
{ 49889, 10, -4 },
{ 125478, 10, -4 },
{ 67523, 10, -4 },
{ 10198, 10, -3 },
{ 3732, 10, -3 },
{ 141328, 10, -4 },
{ 52619, 10, -4 },
{ 1413, 10, -2 },
{ 3732, 10, -3 },
{ 150828, 10, -4 },
{ 2866, 10, -3 },
{ 158282, 10, -4 },
{ 2, 10, 0 },
{ 146737, 10, -4 },
{ 54309, 10, -4 },
{ 104569, 10, -4 },
{ 64942, 10, -4 },
{ 4122, 10, -3 },
{ 11104, 10, -3 },
{ 115237, 10, -4 },
{ 54266, 10, -4 },
{ 128283, 10, -4 },
{ 70999, 10, -4 },
{ 6307, 10, -3 },
{ 98504, 10, -4 },
{ 106433, 10, -4 },
{ 51, 10, -1 },
{ 102677, 10, -4 },
{ 30935, 10, -4 },
{ 11858, 10, -3 },
{ 58819, 10, -4 },
{ 139364, 10, -4 },
{ 88084, 10, -4 },
{ 14631, 10, -4 },
{ 145469, 10, -4 },
{ 23291, 10, -4 },
{ 3403, 10, -3 },
{ 172404, 10, -4 },
{ 16905, 10, -3 }
},
y {
{ 12139, 10, -4 },
{ -5505, 10, -4 },
{ 16677, 10, -4 },
{ 17117, 10, -4 },
{ 35676, 10, -4 },
{ -461, 10, -4 },
{ 42363, 10, -4 },
{ 6276, 10, -4 },
{ 18003, 10, -4 },
{ 4039, 10, -4 },
{ 2024, 10, -3 },
{ -18084, 10, -4 },
{ 2474, 10, -3 },
{ -34179, 10, -4 },
{ 19714, 10, -4 },
{ -16131, 10, -4 },
{ 42566, 10, -4 },
{ -31131, 10, -4 },
{ 46108, 10, -4 },
{ -46131, 10, -4 },
{ 33197, 10, -4 },
{ 7602, 10, -4 },
{ 29784, 10, -4 },
{ 4495, 10, -4 },
{ -478, 10, -4 },
{ 19784, 10, -4 },
{ 32858, 10, -4 },
{ -8579, 10, -4 },
{ 24757, 10, -4 },
{ 10359, 10, -4 },
{ 1392, 10, -3 },
{ -21131, 10, -4 },
{ 32777, 10, -4 },
{ -26131, 10, -4 },
{ 16683, 10, -4 },
{ -31131, 10, -4 },
{ 29654, 10, -4 },
{ -36131, 10, -4 },
{ 3632, 10, -3 },
{ -21131, 10, -4 },
{ 49231, 10, -4 },
{ 11978, 10, -4 },
{ 26979, 10, -4 },
{ 1671, 10, -4 },
{ 5051, 10, -4 },
{ 13659, 10, -4 },
{ 37249, 10, -4 },
{ -1297, 10, -3 },
{ 19228, 10, -4 },
{ 15493, 10, -4 },
{ 14673, 10, -4 },
{ 8786, 10, -4 },
{ 9605, 10, -4 },
{ 21718, 10, -4 },
{ 41841, 10, -4 },
{ 4914, 10, -4 },
{ 46978, 10, -4 },
{ -26131, 10, -4 },
{ 10793, 10, -4 },
{ -1621, 10, -4 },
{ -18031, 10, -4 },
{ 553, 10, -2 },
{ -49231, 10, -4 },
{ -49231, 10, -4 },
{ 37329, 10, -4 },
{ 27128, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
wedge-up,
wedge-up,
wedge-up,
wedge-down,
wedge-down,
wedge-up,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
12,
12,
13,
13,
14,
14,
15,
15,
16,
16,
17,
17,
18,
18,
19,
19,
22,
23,
24,
25,
26,
27,
28,
29,
32,
33,
36,
37
},
aid2 {
32,
34,
33,
35,
34,
36,
35,
37,
32,
40,
33,
41,
38,
40,
39,
41,
4,
5,
30,
6,
31,
7,
12,
13,
36,
37,
38,
39
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.10.14"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 91, 10, 1 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
implementation "E_NHACCEPTORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 18
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
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 "2021.10.14"
},
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 "2021.10.14"
},
value binary '00000371E07BFC02000000000000000000000000000162C489002C58
0000000000005801FE00001E0010082000081CE1970605F0BF4C1710A0410661648080802D1110
A001502028541083580240C8401E44080F0002D30020F030020000000000000000000000000000
000000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "[(2R,3S,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahy
drofuran-2-yl]methyl
[(2R,3S,4S,5S)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methy
l hydrogen phosphate"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "[(2R,3S,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-2-oxola
nyl]methyl
[(2R,3S,4S,5S)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-2-oxolanyl]methyl hydrogen
phosphate"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "[(2R,3S,4S,5R)-5-(6-aminopurin
-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl
[(2R,3S,4S,5S)-5-(6-aminopurin-9-yl)-3,4-dihydrox
yoxolan-2-yl]methyl hydrogen phosphate"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "[(2R,3S,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2
-yl]methyl
[(2R,3S,4S,5S)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen
phosphate"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "[(2R,3S,4S,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxol
an-2-yl]methyl
[(2R,3S,4S,5S)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl
hydrogen phosphate"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "[(2R,3S,4S,5R)-5-adenin-9-yl-3,4-dihydroxy-tetrahydrofuran
-2-yl]methyl
[(2R,3S,4S,5S)-5-adenin-9-yl-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl
hydrogen phosphate"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C20H25N10O10P/c21-15-9-17(25-3-23-15)29(5-27-9)19
-13(33)11(31)7(39-19)1-37-41(35,36)38-2-8-12(32)14(34)20(40-8)30-6-28-10-16(22
)24-4-26-18(10)30/h3-8,11-14,19-20,31-34H,1-2H2,(H,35,36)(H2,21,23,25)(H2,22,2
4,26)/t7-,8-,11-,12-,13+,14+,19-,20+/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "BHANORHBGGAOIV-ODPFNJTQSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { -5, 10, 0 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "596.14927403"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C20H25N10O10P"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "596.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)COP(=O)(O)OCC4C(C(C(O4)N5
C=NC6=C(N=CN=C65)N)O)O)O)O)N"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@H]([C@@H]([C@H](O3)COP(=O)(
O)OC[C@@H]4[C@H]([C@@H]([C@H](O4)N5C=NC6=C(N=CN=C65)N)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 "2021.10.14"
},
value fval { 294, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "596.14927403"
}
},
count {
heavy-atom 41,
atom-chiral 8,
atom-chiral-def 8,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}