PC-Compounds ::= {
{
id {
id cid 72200832
},
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
},
element {
p,
p,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
n,
n,
n,
n,
n,
n,
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
},
charge {
{
aid 11,
value -1
},
{
aid 13,
value -1
},
{
aid 15,
value 1
}
}
},
bonds {
aid1 {
1,
1,
1,
1,
2,
2,
2,
2,
3,
3,
4,
4,
5,
5,
6,
7,
7,
8,
8,
9,
15,
15,
15,
15,
16,
16,
16,
17,
17,
18,
18,
19,
19,
20,
20,
20,
21,
21,
21,
22,
22,
23,
23,
24,
24,
25,
25,
25,
26,
26,
27,
27,
28,
28,
29,
30,
30,
31,
32,
33,
35
},
aid2 {
6,
10,
11,
12,
9,
10,
13,
14,
28,
29,
22,
51,
23,
52,
27,
25,
53,
26,
54,
30,
21,
24,
38,
39,
29,
31,
32,
32,
33,
31,
35,
34,
35,
34,
57,
58,
22,
27,
36,
23,
37,
24,
40,
41,
42,
26,
28,
43,
29,
44,
47,
48,
30,
45,
46,
49,
50,
33,
55,
34,
56
},
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,
double,
single,
double,
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,
single,
single,
double,
single
}
},
stereo {
tetrahedral {
center 21,
above 15,
top 22,
bottom 27,
below 36,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 22,
above 4,
top 23,
bottom 21,
below 37,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 23,
above 5,
top 24,
bottom 22,
below 40,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 25,
above 7,
top 26,
bottom 28,
below 43,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 26,
above 8,
top 29,
bottom 25,
below 44,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 28,
above 3,
top 25,
bottom 30,
below 45,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 29,
above 3,
top 16,
bottom 26,
below 46,
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
},
conformers {
{
x {
{ 10198, 10, -3 },
{ 84752, 10, -4 },
{ 59405, 10, -4 },
{ 138069, 10, -4 },
{ 154211, 10, -4 },
{ 111109, 10, -4 },
{ 46844, 10, -4 },
{ 34026, 10, -4 },
{ 76651, 10, -4 },
{ 92852, 10, -4 },
{ 106063, 10, -4 },
{ 97897, 10, -4 },
{ 90615, 10, -4 },
{ 78888, 10, -4 },
{ 1304, 10, -2 },
{ 46783, 10, -4 },
{ 46783, 10, -4 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 2866, 10, -3 },
{ 128337, 10, -4 },
{ 137006, 10, -4 },
{ 144426, 10, -4 },
{ 140343, 10, -4 },
{ 49917, 10, -4 },
{ 44026, 10, -4 },
{ 119209, 10, -4 },
{ 59422, 10, -4 },
{ 49889, 10, -4 },
{ 67523, 10, -4 },
{ 3732, 10, -3 },
{ 52619, 10, -4 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 123512, 10, -4 },
{ 131812, 10, -4 },
{ 129741, 10, -4 },
{ 124333, 10, -4 },
{ 146041, 10, -4 },
{ 139044, 10, -4 },
{ 146236, 10, -4 },
{ 54309, 10, -4 },
{ 4122, 10, -3 },
{ 64942, 10, -4 },
{ 54266, 10, -4 },
{ 122685, 10, -4 },
{ 114757, 10, -4 },
{ 70999, 10, -4 },
{ 6307, 10, -3 },
{ 143737, 10, -4 },
{ 158352, 10, -4 },
{ 51, 10, -1 },
{ 30935, 10, -4 },
{ 58819, 10, -4 },
{ 14631, 10, -4 },
{ 23291, 10, -4 },
{ 3403, 10, -3 }
},
y {
{ 24007, 10, -4 },
{ 22226, 10, -4 },
{ 4582, 10, -4 },
{ 36633, 10, -4 },
{ 22047, 10, -4 },
{ 19924, 10, -4 },
{ 27204, 10, -4 },
{ 9626, 10, -4 },
{ 16362, 10, -4 },
{ 2809, 10, -3 },
{ 33135, 10, -4 },
{ 14878, 10, -4 },
{ 14126, 10, -4 },
{ 30326, 10, -4 },
{ 11919, 10, -4 },
{ -7997, 10, -4 },
{ -24092, 10, -4 },
{ -6045, 10, -4 },
{ -21045, 10, -4 },
{ -36045, 10, -4 },
{ 21704, 10, -4 },
{ 26689, 10, -4 },
{ 19985, 10, -4 },
{ 10857, 10, -4 },
{ 17688, 10, -4 },
{ 9608, 10, -4 },
{ 25787, 10, -4 },
{ 14582, 10, -4 },
{ 1508, 10, -4 },
{ 20445, 10, -4 },
{ -11045, 10, -4 },
{ -16045, 10, -4 },
{ -21045, 10, -4 },
{ -26045, 10, -4 },
{ -11045, 10, -4 },
{ 17811, 10, -4 },
{ 30075, 10, -4 },
{ 5754, 10, -4 },
{ 10641, 10, -4 },
{ 25971, 10, -4 },
{ 4794, 10, -4 },
{ 8931, 10, -4 },
{ 22065, 10, -4 },
{ 15137, 10, -4 },
{ 11757, 10, -4 },
{ -2884, 10, -4 },
{ 30922, 10, -4 },
{ 30102, 10, -4 },
{ 2558, 10, -3 },
{ 2476, 10, -3 },
{ 39145, 10, -4 },
{ 17433, 10, -4 },
{ 31804, 10, -4 },
{ 15, 10, -1 },
{ -16045, 10, -4 },
{ -7945, 10, -4 },
{ -39145, 10, -4 },
{ -39145, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
wedge-up,
wedge-up,
wedge-down,
wedge-down,
wedge-up,
wedge-up,
aromatic,
aromatic
},
aid1 {
16,
16,
17,
17,
18,
18,
19,
19,
21,
22,
23,
25,
26,
28,
29,
31,
33
},
aid2 {
31,
32,
32,
33,
31,
35,
34,
35,
27,
4,
5,
7,
8,
30,
16,
33,
34
}
}
}
}
}
},
charge -1,
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 { 83, 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 "2021.05.07"
},
value ival 16
},
{
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 9
},
{
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 '00000371E073BC03000000000000000000000000000162C480002C00
0000000000005801F800001E0010082000083CE1970605F0BFCC1710A0410661648080802D1110
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-aminopurin-9-yl)-3,4-dihydroxy-tetrah
ydrofuran-2-yl]methoxy-oxido-phosphoryl]
[(2R,3R,4S)-3,4-dihydroxypyrrolidin-1-ium-2-yl]methyl 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-aminopurin-9-yl)-3,4-dihydroxy-2-oxol
anyl]methoxy-oxidophosphoryl]
[(2R,3R,4S)-3,4-dihydroxy-2-pyrrolidin-1-iumyl]methyl 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-aminopuri
n-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]
[(2R,3R,4S)-3,4-dihydroxypyrrolidin-1-ium-2-yl]methyl
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-aminopurin-9-yl)-3,4-dihydroxyoxolan-
2-yl]methoxy-oxidophosphoryl]
[(2R,3R,4S)-3,4-dihydroxypyrrolidin-1-ium-2-yl]methyl 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-aminopurin-9-yl)-3,4-bis(oxidanyl)oxo
lan-2-yl]methoxy-oxidanidyl-phosphoryl]
[(2R,3R,4S)-3,4-bis(oxidanyl)pyrrolidin-1-ium-2-yl]methyl 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-adenin-9-yl-3,4-dihydroxy-tetrahydrofura
n-2-yl]methoxy-oxido-phosphoryl]
[(2R,3R,4S)-3,4-dihydroxypyrrolidin-1-ium-2-yl]methyl 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/C15H24N6O12P2/c16-13-9-14(19-4-18-13)21(5-20-9)15
-12(25)11(24)8(32-15)3-31-35(28,29)33-34(26,27)30-2-6-10(23)7(22)1-17-6/h4-8,1
0-12,15,17,22-25H,1-3H2,(H,26,27)(H,28,29)(H2,16,18,19)/p-1/t6-,7+,8-,10-,11-,
12-,15-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "NDQDTBCXPOIQGT-UHNJQBFTSA-M"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { -61, 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 "541.08491919"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C15H23N6O12P2-"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "541.32"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1C(C(C([NH2+]1)COP(=O)([O-])OP(=O)([O-])OCC2C(C(C(O2)N3C=
NC4=C(N=CN=C43)N)O)O)O)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1[C@@H]([C@@H]([C@H]([NH2+]1)COP(=O)([O-])OP(=O)([O-])OC[
C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)O)O)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 { 284, 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 "541.08491919"
}
},
count {
heavy-atom 35,
atom-chiral 7,
atom-chiral-def 7,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}