PC-Compounds ::= {
{
id {
id cid 44357303
},
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,
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,
h
}
},
bonds {
aid1 {
1,
1,
1,
1,
2,
2,
2,
2,
3,
3,
4,
4,
5,
5,
6,
7,
7,
8,
10,
12,
14,
14,
14,
15,
15,
15,
16,
16,
17,
17,
18,
18,
19,
19,
19,
20,
20,
20,
21,
21,
22,
22,
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,
55,
58,
23,
30,
31,
24,
28,
47,
31,
32,
30,
34,
33,
34,
33,
56,
57,
21,
22,
35,
23,
36,
26,
37,
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,
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 22,
bottom 21,
below 35,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 21,
above 5,
top 20,
bottom 23,
below 36,
parity any,
type tetrahedral
},
tetrahedral {
center 22,
above 3,
top 20,
bottom 26,
below 37,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 23,
above 3,
top 14,
bottom 21,
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,
57,
58
},
conformers {
{
x {
{ 84752, 10, -4 },
{ 10198, 10, -3 },
{ 59405, 10, -4 },
{ 46844, 10, -4 },
{ 34026, 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 },
{ 49917, 10, -4 },
{ 44026, 10, -4 },
{ 59422, 10, -4 },
{ 49889, 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 },
{ 54309, 10, -4 },
{ 4122, 10, -3 },
{ 64942, 10, -4 },
{ 54266, 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 },
{ 51, 10, -1 },
{ 30935, 10, -4 },
{ 58819, 10, -4 },
{ 151528, 10, -4 },
{ 14631, 10, -4 },
{ 88084, 10, -4 },
{ 23291, 10, -4 },
{ 3403, 10, -3 },
{ 102428, 10, -4 }
},
y {
{ 2272, 10, -3 },
{ 245, 10, -2 },
{ 5075, 10, -4 },
{ 27698, 10, -4 },
{ 10119, 10, -4 },
{ 16856, 10, -4 },
{ 2681, 10, -4 },
{ 20417, 10, -4 },
{ 28584, 10, -4 },
{ 14619, 10, -4 },
{ 3082, 10, -3 },
{ 33629, 10, -4 },
{ 15372, 10, -4 },
{ -7504, 10, -4 },
{ 27183, 10, -4 },
{ -23598, 10, -4 },
{ -5551, 10, -4 },
{ -20551, 10, -4 },
{ -35551, 10, -4 },
{ 18182, 10, -4 },
{ 10102, 10, -4 },
{ 15075, 10, -4 },
{ 2002, 10, -4 },
{ 22198, 10, -4 },
{ 12413, 10, -4 },
{ 20939, 10, -4 },
{ 1135, 10, -3 },
{ 20479, 10, -4 },
{ 26281, 10, -4 },
{ -10551, 10, -4 },
{ -15551, 10, -4 },
{ -20551, 10, -4 },
{ -25551, 10, -4 },
{ -10551, 10, -4 },
{ 22558, 10, -4 },
{ 15631, 10, -4 },
{ 12251, 10, -4 },
{ -239, 10, -3 },
{ 2839, 10, -3 },
{ 11775, 10, -4 },
{ 6213, 10, -4 },
{ 26073, 10, -4 },
{ 25254, 10, -4 },
{ 11664, 10, -4 },
{ 1737, 10, -3 },
{ 25488, 10, -4 },
{ 33348, 10, -4 },
{ 31415, 10, -4 },
{ 30596, 10, -4 },
{ 32298, 10, -4 },
{ 15494, 10, -4 },
{ -15551, 10, -4 },
{ 2671, 10, -4 },
{ -7451, 10, -4 },
{ 896, 10, -3 },
{ -38651, 10, -4 },
{ -38651, 10, -4 },
{ 38651, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
wavy,
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,
26,
14,
29,
7,
32,
33
}
}
}
}
}
},
charge 0,
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 { 815, 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 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 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-hydroxy-phosphoryl] [(2S)-4-hydroxypyrrolidin-2-yl]methyl
hydrogen phosphate"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-2-oxolany
l]methoxy-hydroxyphosphoryl] [(2S)-4-hydroxy-2-pyrrolidinyl]methyl hydrogen
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-hydroxyphosphoryl]
[(2S)-4-hydroxypyrrolidin-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 "2021.05.07"
},
value sval "[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-y
l]methoxy-hydroxyphosphoryl] [(2S)-4-hydroxypyrrolidin-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 "2021.05.07"
},
value sval "[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan
-2-yl]methoxy-oxidanyl-phosphoryl] [(2S)-4-oxidanylpyrrolidin-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 "2021.05.07"
},
value sval "[[(2R,3R,5R)-5-adenin-9-yl-3,4-dihydroxy-tetrahydrofuran-2
-yl]methoxy-hydroxy-phosphoryl] [(2S)-4-hydroxypyrrolidin-2-yl]methyl hydrogen
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)/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-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { -72, 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 "526.09782960"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C15H24N6O11P2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "526.33"
},
{
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 { 254, 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 "526.09782960"
}
},
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
}
}
}