PC-Compounds ::= {
{
id {
id cid 46780089
},
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,
67,
68,
69,
70,
71,
72,
73,
74
},
element {
p,
p,
o,
o,
o,
o,
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,
h,
h,
h
},
isotope {
{
aid 27,
value 13
},
{
aid 28,
value 13
},
{
aid 29,
value 13
},
{
aid 30,
value 13
},
{
aid 31,
value 13
},
{
aid 32,
value 13
},
{
aid 33,
value 13
},
{
aid 34,
value 13
},
{
aid 35,
value 13
},
{
aid 36,
value 13
}
}
},
bonds {
aid1 {
1,
1,
1,
1,
2,
2,
2,
2,
3,
3,
4,
4,
5,
6,
7,
7,
8,
8,
9,
9,
10,
10,
11,
12,
13,
14,
17,
17,
17,
18,
18,
18,
19,
19,
20,
20,
21,
21,
22,
22,
23,
23,
24,
24,
25,
25,
25,
26,
26,
26,
27,
27,
27,
28,
28,
28,
29,
29,
30,
30,
31,
32,
33,
33,
34,
34,
35,
35,
36,
36,
37,
38,
39,
40,
41,
42,
45,
46
},
aid2 {
5,
11,
12,
15,
6,
13,
14,
16,
31,
34,
32,
33,
27,
28,
29,
59,
30,
60,
35,
63,
36,
64,
66,
67,
68,
69,
31,
37,
39,
32,
38,
40,
39,
41,
40,
42,
37,
45,
38,
46,
43,
45,
44,
46,
43,
71,
72,
44,
73,
74,
30,
31,
47,
29,
33,
48,
32,
49,
34,
50,
51,
52,
35,
53,
36,
54,
55,
56,
57,
58,
41,
42,
61,
62,
43,
44,
65,
70
},
order {
single,
single,
single,
double,
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,
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 27,
above 5,
top 30,
bottom 31,
below 47,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 28,
above 6,
top 29,
bottom 33,
below 48,
parity any,
type tetrahedral
},
tetrahedral {
center 29,
above 7,
top 28,
bottom 32,
below 49,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 30,
above 8,
top 27,
bottom 34,
below 50,
parity any,
type tetrahedral
},
tetrahedral {
center 31,
above 3,
top 17,
bottom 27,
below 51,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 32,
above 4,
top 18,
bottom 29,
below 52,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 33,
above 4,
top 28,
bottom 35,
below 53,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 34,
above 3,
top 30,
bottom 36,
below 54,
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,
51,
52,
53,
54,
55,
56,
57,
58,
59,
60,
61,
62,
63,
64,
65,
66,
67,
68,
69,
70,
71,
72,
73,
74
},
conformers {
{
x {
{ 58379, 10, -4 },
{ 47733, 10, -4 },
{ 25753, 10, -4 },
{ 34569, 10, -4 },
{ 49251, 10, -4 },
{ 41028, 10, -4 },
{ 58046, 10, -4 },
{ 32213, 10, -4 },
{ 14586, 10, -4 },
{ 5771, 10, -4 },
{ 67508, 10, -4 },
{ 62462, 10, -4 },
{ 54437, 10, -4 },
{ 40313, 10, -4 },
{ 54296, 10, -4 },
{ 55152, 10, -4 },
{ 32152, 10, -4 },
{ 40968, 10, -4 },
{ 32152, 10, -4 },
{ 40968, 10, -4 },
{ 1403, 10, -3 },
{ 22845, 10, -4 },
{ 5369, 10, -4 },
{ 14185, 10, -4 },
{ 1403, 10, -3 },
{ 22845, 10, -4 },
{ 4115, 10, -3 },
{ 44102, 10, -4 },
{ 49966, 10, -4 },
{ 35287, 10, -4 },
{ 35259, 10, -4 },
{ 44074, 10, -4 },
{ 34586, 10, -4 },
{ 25771, 10, -4 },
{ 24586, 10, -4 },
{ 15771, 10, -4 },
{ 2269, 10, -3 },
{ 31505, 10, -4 },
{ 37988, 10, -4 },
{ 46804, 10, -4 },
{ 2269, 10, -3 },
{ 31505, 10, -4 },
{ 1403, 10, -3 },
{ 22845, 10, -4 },
{ 5369, 10, -4 },
{ 14185, 10, -4 },
{ 4616, 10, -3 },
{ 49124, 10, -4 },
{ 54988, 10, -4 },
{ 40309, 10, -4 },
{ 43339, 10, -4 },
{ 52154, 10, -4 },
{ 32681, 10, -4 },
{ 23865, 10, -4 },
{ 24597, 10, -4 },
{ 24576, 10, -4 },
{ 15782, 10, -4 },
{ 1576, 10, -3 },
{ 63714, 10, -4 },
{ 3637, 10, -3 },
{ 44188, 10, -4 },
{ 53004, 10, -4 },
{ 11496, 10, -4 },
{ 268, 10, -3 },
{ 0, 10, 0 },
{ 7253, 10, -3 },
{ 6863, 10, -3 },
{ 52531, 10, -4 },
{ 41612, 10, -4 },
{ 8816, 10, -4 },
{ 866, 10, -3 },
{ 19399, 10, -4 },
{ 17476, 10, -4 },
{ 28214, 10, -4 }
},
y {
{ 50513, 10, -4 },
{ 164699, 10, -4 },
{ 43759, 10, -4 },
{ 134689, 10, -4 },
{ 54596, 10, -4 },
{ 157279, 10, -4 },
{ 133771, 10, -4 },
{ 66349, 10, -4 },
{ 144724, 10, -4 },
{ 53794, 10, -4 },
{ 4643, 10, -3 },
{ 59642, 10, -4 },
{ 172119, 10, -4 },
{ 171403, 10, -4 },
{ 41385, 10, -4 },
{ 157995, 10, -4 },
{ 31147, 10, -4 },
{ 122077, 10, -4 },
{ 15053, 10, -4 },
{ 105983, 10, -4 },
{ 331, 10, -2 },
{ 12403, 10, -3 },
{ 181, 10, -2 },
{ 10903, 10, -3 },
{ 31, 10, -2 },
{ 9403, 10, -3 },
{ 48732, 10, -4 },
{ 147763, 10, -4 },
{ 139663, 10, -4 },
{ 56833, 10, -4 },
{ 40652, 10, -4 },
{ 131583, 10, -4 },
{ 144689, 10, -4 },
{ 53759, 10, -4 },
{ 144707, 10, -4 },
{ 53776, 10, -4 },
{ 281, 10, -2 },
{ 11903, 10, -3 },
{ 231, 10, -2 },
{ 11403, 10, -3 },
{ 181, 10, -2 },
{ 10903, 10, -3 },
{ 131, 10, -2 },
{ 10403, 10, -3 },
{ 281, 10, -2 },
{ 11903, 10, -3 },
{ 4508, 10, -3 },
{ 151399, 10, -4 },
{ 143298, 10, -4 },
{ 60468, 10, -4 },
{ 34761, 10, -4 },
{ 125691, 10, -4 },
{ 150589, 10, -4 },
{ 59659, 10, -4 },
{ 150907, 10, -4 },
{ 138507, 10, -4 },
{ 59976, 10, -4 },
{ 47576, 10, -4 },
{ 136283, 10, -4 },
{ 70949, 10, -4 },
{ 231, 10, -2 },
{ 11403, 10, -3 },
{ 150099, 10, -4 },
{ 59168, 10, -4 },
{ 312, 10, -2 },
{ 50066, 10, -4 },
{ 60279, 10, -4 },
{ 178018, 10, -4 },
{ 177465, 10, -4 },
{ 12213, 10, -3 },
{ 0, 10, 0 },
{ 0, 10, 0 },
{ 9093, 10, -3 },
{ 9093, 10, -3 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
wavy,
wedge-down,
wavy,
wedge-down,
wedge-down,
wedge-down,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
17,
17,
18,
18,
19,
19,
20,
20,
21,
21,
22,
22,
23,
23,
24,
24,
27,
28,
29,
30,
31,
32,
33,
34,
37,
38,
41,
42
},
aid2 {
37,
39,
38,
40,
39,
41,
40,
42,
37,
45,
38,
46,
43,
45,
44,
46,
5,
6,
7,
8,
17,
18,
35,
36,
41,
42,
43,
44
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2010.07.16"
},
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 { 961, 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 22
},
{
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 10
},
{
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 '00000371E07BFC03000000000000000000000000000162C489002C58
0000000000005801FE00001E0010082000081CE1970605F0BF4C1710A0410661648080802D1110
A001502028541083580240C8401E44080F0002D30020F030020000000000000000000000000000
000000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "[(2R,3S,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxy(113
C)methyl)(2,3,4,5-13C4)oxolan-3-yl] dihydrogen
phosphate;[(2R,4S,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxy(113C)methyl)
(2,3,4,5-13C4)oxolan-3-yl] 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,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxy(113
C)methyl)-3-(2,3,4,5-13C4)oxolanyl] dihydrogen
phosphate;[(2R,4S,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxy(113C)methyl)
-3-(2,3,4,5-13C4)oxolanyl] 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,5R)-2-(6-aminopurin-9-yl)-4-h
ydroxy-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)o
xolan-3-yl] dihydrogen
phosphate;[(2R,4S,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-
(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolan-3-y
l] 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,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxy(113
C)methyl)(2,3,4,5-13C4)oxolan-3-yl] dihydrogen
phosphate;[(2R,4S,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxy(113C)methyl)
(2,3,4,5-13C4)oxolan-3-yl] 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,5R)-2-(6-aminopurin-9-yl)-4-oxidanyl-5-(oxidanyl(1
13C)methyl)(2,3,4,5-13C4)oxolan-3-yl] dihydrogen
phosphate;[(2R,4S,5R)-5-(6-aminopurin-9-yl)-4-oxidanyl-2-(oxidanyl(113C)methy
l)(2,3,4,5-13C4)oxolan-3-yl] 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,5R)-2-adenin-9-yl-4-hydroxy-5-(hydroxy(113C)methyl
)(2,3,4,5-13C4)oxolan-3-yl] dihydrogen
phosphate;[(2R,4S,5R)-5-adenin-9-yl-4-hydroxy-2-(hydroxy(113C)methyl)(2,3,4,5
-13C4)oxolan-3-yl] 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/2C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(1
7)7(4(1-16)21-10)22-23(18,19)20;11-8-5-9(13-2-12-8)15(3-14-5)10-7(22-23(18,19)
20)6(17)4(1-16)21-10/h2*2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6
+,7?,10-;4-,6?,7+,10-/m11/s1/i2*1+1,4+1,6+1,7+1,10+1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "UQRXDDDXDPEXNS-SLSIEFPASA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "704.15971795"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C20H28N10O14P2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "704.37"
},
{
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)OP(=O)(O)O)O)N.C1=NC(=
C2C(=N1)N(C=N2)C3C(C(C(O3)CO)O)OP(=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)[13C@H]3[13C@H]([13CH]([13C@H](O3)[1
3CH2]O)OP(=O)(O)O)O)N.C1=NC(=C2C(=N1)N(C=N2)[13C@H]3[13C@H]([13CH]([13C@H](O3)
[13CH2]O)O)OP(=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 { 372, 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 "704.15971795"
}
},
count {
heavy-atom 46,
atom-chiral 8,
atom-chiral-def 6,
atom-chiral-undef 2,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 10,
covalent-unit 2,
tautomers -1
}
}
}