PC-Compounds ::= {
{
id {
id cid 44357302
},
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
},
element {
p,
p,
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
},
charge {
{
aid 10,
value -1
},
{
aid 12,
value -1
}
}
},
bonds {
aid1 {
1,
1,
1,
1,
2,
2,
2,
2,
3,
3,
4,
4,
5,
5,
6,
7,
7,
8,
14,
14,
14,
15,
15,
15,
16,
16,
17,
17,
18,
18,
19,
19,
19,
20,
20,
20,
21,
21,
22,
23,
23,
24,
24,
24,
25,
25,
25,
26,
26,
27,
27,
28,
28,
29,
29,
30,
31,
32,
34
},
aid2 {
6,
9,
10,
11,
8,
9,
12,
13,
22,
23,
20,
50,
21,
51,
26,
27,
53,
29,
22,
30,
31,
24,
28,
47,
31,
32,
30,
34,
33,
34,
33,
55,
56,
21,
22,
35,
23,
36,
37,
26,
38,
25,
29,
39,
27,
40,
41,
42,
43,
28,
44,
45,
46,
48,
49,
32,
52,
33,
54
},
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,
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,
single,
double,
single
}
},
stereo {
tetrahedral {
center 20,
above 4,
top 21,
bottom 22,
below 35,
parity any,
type tetrahedral
},
tetrahedral {
center 21,
above 5,
top 23,
bottom 20,
below 36,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 22,
above 3,
top 14,
bottom 20,
below 37,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 23,
above 3,
top 21,
bottom 26,
below 38,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 24,
above 15,
top 25,
bottom 29,
below 39,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 27,
above 7,
top 25,
bottom 28,
below 44,
parity any,
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
},
conformers {
{
x {
{ 84752, 10, -4 },
{ 10198, 10, -3 },
{ 59405, 10, -4 },
{ 34026, 10, -4 },
{ 46844, 10, -4 },
{ 76651, 10, -4 },
{ 145328, 10, -4 },
{ 111109, 10, -4 },
{ 92852, 10, -4 },
{ 90615, 10, -4 },
{ 78888, 10, -4 },
{ 106063, 10, -4 },
{ 97897, 10, -4 },
{ 46783, 10, -4 },
{ 137006, 10, -4 },
{ 46783, 10, -4 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 2866, 10, -3 },
{ 44026, 10, -4 },
{ 49917, 10, -4 },
{ 49889, 10, -4 },
{ 59422, 10, -4 },
{ 128337, 10, -4 },
{ 1304, 10, -2 },
{ 67523, 10, -4 },
{ 140343, 10, -4 },
{ 144426, 10, -4 },
{ 119209, 10, -4 },
{ 3732, 10, -3 },
{ 52619, 10, -4 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 4122, 10, -3 },
{ 54309, 10, -4 },
{ 54266, 10, -4 },
{ 64942, 10, -4 },
{ 128024, 10, -4 },
{ 124233, 10, -4 },
{ 130389, 10, -4 },
{ 70999, 10, -4 },
{ 6307, 10, -3 },
{ 146535, 10, -4 },
{ 14979, 10, -3 },
{ 148079, 10, -4 },
{ 137665, 10, -4 },
{ 122685, 10, -4 },
{ 114757, 10, -4 },
{ 30935, 10, -4 },
{ 51, 10, -1 },
{ 58819, 10, -4 },
{ 151528, 10, -4 },
{ 14631, 10, -4 },
{ 23291, 10, -4 },
{ 3403, 10, -3 }
},
y {
{ 25231, 10, -4 },
{ 27012, 10, -4 },
{ 7586, 10, -4 },
{ 1263, 10, -3 },
{ 30209, 10, -4 },
{ 19367, 10, -4 },
{ 5193, 10, -4 },
{ 22928, 10, -4 },
{ 31095, 10, -4 },
{ 1713, 10, -3 },
{ 33331, 10, -4 },
{ 3614, 10, -3 },
{ 17883, 10, -4 },
{ -4993, 10, -4 },
{ 29694, 10, -4 },
{ -21087, 10, -4 },
{ -304, 10, -3 },
{ -1804, 10, -3 },
{ -3304, 10, -3 },
{ 12613, 10, -4 },
{ 20693, 10, -4 },
{ 4513, 10, -4 },
{ 17586, 10, -4 },
{ 24709, 10, -4 },
{ 14924, 10, -4 },
{ 2345, 10, -3 },
{ 13862, 10, -4 },
{ 2299, 10, -3 },
{ 28792, 10, -4 },
{ -804, 10, -3 },
{ -1304, 10, -3 },
{ -1804, 10, -3 },
{ -2304, 10, -3 },
{ -804, 10, -3 },
{ 18142, 10, -4 },
{ 25069, 10, -4 },
{ 121, 10, -4 },
{ 14762, 10, -4 },
{ 30901, 10, -4 },
{ 14286, 10, -4 },
{ 8724, 10, -4 },
{ 28584, 10, -4 },
{ 27765, 10, -4 },
{ 14175, 10, -4 },
{ 19881, 10, -4 },
{ 28, 10, -1 },
{ 35859, 10, -4 },
{ 33926, 10, -4 },
{ 33107, 10, -4 },
{ 18005, 10, -4 },
{ 34809, 10, -4 },
{ -1304, 10, -3 },
{ 5182, 10, -4 },
{ -494, 10, -3 },
{ -3614, 10, -3 },
{ -3614, 10, -3 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wavy,
wedge-up,
wedge-up,
wedge-up,
wedge-up,
wavy,
aromatic,
aromatic
},
aid1 {
14,
14,
16,
16,
17,
17,
18,
18,
20,
21,
22,
23,
24,
27,
30,
32
},
aid2 {
30,
31,
31,
32,
30,
34,
33,
34,
4,
5,
14,
26,
29,
7,
32,
33
}
}
}
}
}
},
charge -2,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2010.01.29"
},
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 { 798, 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 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 5
},
{
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,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydr
ofuran-2-yl]methoxy-oxido-phosphoryl] [(2S)-4-hydroxypyrrolidin-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,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-2-oxolany
l]methoxy-oxidophosphoryl] [(2S)-4-hydroxy-2-pyrrolidinyl]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,3R,5R)-5-(6-aminopurin-9-yl)-3,
4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]
[(2S)-4-hydroxypyrrolidin-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,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-y
l]methoxy-oxidophosphoryl] [(2S)-4-hydroxypyrrolidin-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,3R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan
-2-yl]methoxy-oxidanidyl-phosphoryl] [(2S)-4-oxidanylpyrrolidin-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,3R,5R)-5-adenin-9-yl-3,4-dihydroxy-tetrahydrofuran-2
-yl]methoxy-oxido-phosphoryl] [(2S)-4-hydroxypyrrolidin-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/C15H24N6O11P2/c16-13-10-14(19-5-18-13)21(6-20-10)
15-12(24)11(23)9(31-15)4-30-34(27,28)32-33(25,26)29-3-7-1-8(22)2-17-7/h5-9,11-
12,15,17,22-24H,1-4H2,(H,25,26)(H,27,28)(H2,16,18,19)/p-2/t7-,8?,9+,11-,12?,15
+/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "PHEYQOBMMIEFLO-OCRKLCHZSA-L"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { -51, 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 "524.08217953"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C15H22N6O11P2-2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "524.32"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1C(CNC1COP(=O)([O-])OP(=O)([O-])OCC2C(C(C(O2)N3C=NC4=C(N=
CN=C43)N)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](NCC1O)COP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@@H](C([
C@@H](O2)N3C=NC4=C(N=CN=C43)N)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 { 26, 10, 1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "524.08217953"
}
},
count {
heavy-atom 34,
atom-chiral 6,
atom-chiral-def 4,
atom-chiral-undef 2,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}