PC-Compounds ::= {
{
id {
id cid 71190333
},
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
},
element {
p,
p,
p,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
n,
n,
n,
n,
n,
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
}
},
bonds {
aid1 {
1,
1,
1,
1,
2,
2,
2,
2,
3,
3,
3,
3,
4,
4,
5,
5,
6,
8,
11,
13,
14,
16,
16,
16,
17,
17,
18,
18,
19,
19,
20,
20,
20,
21,
21,
21,
22,
22,
23,
23,
24,
24,
25,
25,
26,
27,
28,
30,
31,
31,
31,
32,
32,
32,
33,
33,
33
},
aid2 {
6,
7,
8,
9,
7,
10,
11,
12,
10,
13,
14,
15,
22,
23,
21,
41,
25,
31,
32,
33,
52,
23,
26,
27,
27,
28,
26,
30,
29,
30,
29,
44,
45,
22,
24,
34,
25,
35,
24,
36,
37,
38,
39,
40,
28,
42,
29,
43,
46,
47,
48,
49,
50,
51,
53,
54,
55
},
order {
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
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,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 1,
above 6,
top 7,
bottom 8,
below 9,
parity any,
type tetrahedral
},
tetrahedral {
center 2,
above 7,
top 10,
bottom 11,
below 12,
parity any,
type tetrahedral
},
tetrahedral {
center 21,
above 5,
top 22,
bottom 24,
below 34,
parity any,
type tetrahedral
},
tetrahedral {
center 22,
above 4,
top 21,
bottom 25,
below 35,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 23,
above 4,
top 16,
bottom 24,
below 36,
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
},
conformers {
{
x {
{ 84752, 10, -4 },
{ 10198, 10, -3 },
{ 119209, 10, -4 },
{ 59405, 10, -4 },
{ 46844, 10, -4 },
{ 76651, 10, -4 },
{ 92852, 10, -4 },
{ 90615, 10, -4 },
{ 78888, 10, -4 },
{ 111109, 10, -4 },
{ 106063, 10, -4 },
{ 97897, 10, -4 },
{ 127309, 10, -4 },
{ 125073, 10, -4 },
{ 113345, 10, -4 },
{ 46783, 10, -4 },
{ 46783, 10, -4 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 2866, 10, -3 },
{ 49917, 10, -4 },
{ 59422, 10, -4 },
{ 49889, 10, -4 },
{ 44026, 10, -4 },
{ 67523, 10, -4 },
{ 3732, 10, -3 },
{ 52619, 10, -4 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 86532, 10, -4 },
{ 1002, 10, -2 },
{ 136438, 10, -4 },
{ 54309, 10, -4 },
{ 64942, 10, -4 },
{ 54266, 10, -4 },
{ 39425, 10, -4 },
{ 39411, 10, -4 },
{ 70999, 10, -4 },
{ 6307, 10, -3 },
{ 40781, 10, -4 },
{ 58819, 10, -4 },
{ 14631, 10, -4 },
{ 23291, 10, -4 },
{ 3403, 10, -3 },
{ 80873, 10, -4 },
{ 84001, 10, -4 },
{ 92192, 10, -4 },
{ 105222, 10, -4 },
{ 96564, 10, -4 },
{ 95178, 10, -4 },
{ 122541, 10, -4 },
{ 133906, 10, -4 },
{ 142097, 10, -4 },
{ 138969, 10, -4 }
},
y {
{ 21181, 10, -4 },
{ 22961, 10, -4 },
{ 24742, 10, -4 },
{ 3536, 10, -4 },
{ 26159, 10, -4 },
{ 15317, 10, -4 },
{ 27044, 10, -4 },
{ 1308, 10, -3 },
{ 29281, 10, -4 },
{ 18878, 10, -4 },
{ 3209, 10, -3 },
{ 13833, 10, -4 },
{ 30606, 10, -4 },
{ 16642, 10, -4 },
{ 32842, 10, -4 },
{ -9043, 10, -4 },
{ -25137, 10, -4 },
{ -709, 10, -3 },
{ -2209, 10, -3 },
{ -3709, 10, -3 },
{ 16643, 10, -4 },
{ 13536, 10, -4 },
{ 462, 10, -4 },
{ 8563, 10, -4 },
{ 194, 10, -2 },
{ -1209, 10, -3 },
{ -1709, 10, -3 },
{ -2209, 10, -3 },
{ -2709, 10, -3 },
{ -1209, 10, -3 },
{ 3952, 10, -4 },
{ 4019, 10, -3 },
{ 26523, 10, -4 },
{ 21019, 10, -4 },
{ 10712, 10, -4 },
{ -3929, 10, -4 },
{ 12719, 10, -4 },
{ 4422, 10, -4 },
{ 24534, 10, -4 },
{ 23715, 10, -4 },
{ 27458, 10, -4 },
{ -1709, 10, -3 },
{ -899, 10, -3 },
{ -4019, 10, -3 },
{ -4019, 10, -3 },
{ 6484, 10, -4 },
{ -1708, 10, -4 },
{ 142, 10, -3 },
{ 43826, 10, -4 },
{ 45212, 10, -4 },
{ 36554, 10, -4 },
{ 10982, 10, -4 },
{ 20863, 10, -4 },
{ 23991, 10, -4 },
{ 32182, 10, -4 }
},
style {
annotation {
wavy,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wavy,
wedge-up,
wedge-up,
aromatic,
aromatic
},
aid1 {
1,
2,
16,
16,
17,
17,
18,
18,
19,
19,
21,
22,
23,
26,
28
},
aid2 {
8,
11,
26,
27,
27,
28,
26,
30,
29,
30,
5,
25,
16,
28,
29
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.05.07"
},
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 { 824, 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 3
},
{
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 11
},
{
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 '00000371E073BC030000000000000000000000000001624000002C00
0000000000005801F800001E0010082000081CE1970607F0BF4C1710A0410661648080802D1110
A001502028541081580240C8401E44080F0002C30020B030020000000000000000000000000000
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,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-tetrahydrofuran-
2-yl]methoxy-methoxy-phosphoryl] [hydroxy(methoxy)phosphoryl] 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 "phosphoric acid
[[(2R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-2-oxolanyl]methoxy-methoxyphosphory
l] [hydroxy(methoxy)phosphoryl] methyl ester"
},
{
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,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxo
lan-2-yl]methoxy-methoxyphosphoryl] [hydroxy(methoxy)phosphoryl] 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,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]metho
xy-methoxyphosphoryl] [hydroxy(methoxy)phosphoryl] 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,5R)-5-(6-aminopurin-9-yl)-3-oxidanyl-oxolan-2-yl]met
hoxy-methoxy-phosphoryl] [methoxy(oxidanyl)phosphoryl] 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 "phosphoric acid
[[(2R,5R)-5-adenin-9-yl-3-hydroxy-tetrahydrofuran-2-yl]methoxy-methoxy-phosph
oryl] [hydroxy(methoxy)phosphoryl] methyl ester"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C13H22N5O12P3/c1-24-31(20,21)29-33(23,26-3)30-32(
22,25-2)27-5-9-8(19)4-10(28-9)18-7-17-11-12(14)15-6-16-13(11)18/h6-10,19H,4-5H
2,1-3H3,(H,20,21)(H2,14,15,16)/t8?,9-,10-,32?,33?/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "WAFQTQGIIWVXPU-QQYPZSLBSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { -28, 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 "533.04778215"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C13H22N5O12P3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "533.26"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "COP(=O)(O)OP(=O)(OC)OP(=O)(OC)OCC1C(CC(O1)N2C=NC3=C(N=CN=C
32)N)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "COP(=O)(O)OP(=O)(OC)OP(=O)(OC)OC[C@@H]1C(C[C@@H](O1)N2C=NC
3=C(N=CN=C32)N)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 { 226, 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 "533.04778215"
}
},
count {
heavy-atom 33,
atom-chiral 5,
atom-chiral-def 2,
atom-chiral-undef 3,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}