PC-Compounds ::= {
{
id {
id cid 6830
},
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
},
element {
p,
p,
p,
o,
o,
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,
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,
6,
7,
9,
11,
13,
15,
16,
18,
18,
18,
19,
19,
19,
20,
20,
21,
21,
22,
22,
22,
23,
23,
23,
24,
24,
25,
26,
26,
27,
27,
28,
29,
30
},
aid2 {
7,
8,
9,
10,
8,
12,
13,
14,
12,
15,
16,
17,
25,
26,
23,
39,
24,
40,
27,
43,
31,
46,
47,
48,
25,
28,
29,
28,
32,
42,
29,
30,
31,
32,
32,
44,
45,
24,
25,
33,
26,
34,
35,
27,
36,
37,
38,
30,
41,
31
},
order {
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single
}
},
stereo {
tetrahedral {
center 23,
above 5,
top 25,
bottom 24,
below 33,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 24,
above 6,
top 23,
bottom 26,
below 34,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 25,
above 4,
top 18,
bottom 23,
below 35,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 26,
above 4,
top 24,
bottom 27,
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
},
conformers {
{
x {
{ 98781, 10, -4 },
{ 11601, 10, -3 },
{ 133239, 10, -4 },
{ 73435, 10, -4 },
{ 48055, 10, -4 },
{ 60873, 10, -4 },
{ 90681, 10, -4 },
{ 106882, 10, -4 },
{ 104645, 10, -4 },
{ 92917, 10, -4 },
{ 4269, 10, -3 },
{ 125138, 10, -4 },
{ 120093, 10, -4 },
{ 111927, 10, -4 },
{ 141339, 10, -4 },
{ 139103, 10, -4 },
{ 127375, 10, -4 },
{ 60812, 10, -4 },
{ 4269, 10, -3 },
{ 60812, 10, -4 },
{ 3403, 10, -3 },
{ 25369, 10, -4 },
{ 58055, 10, -4 },
{ 63947, 10, -4 },
{ 63919, 10, -4 },
{ 73452, 10, -4 },
{ 81552, 10, -4 },
{ 5135, 10, -3 },
{ 66648, 10, -4 },
{ 5135, 10, -3 },
{ 4269, 10, -3 },
{ 3403, 10, -3 },
{ 55231, 10, -4 },
{ 57825, 10, -4 },
{ 57794, 10, -4 },
{ 78972, 10, -4 },
{ 85028, 10, -4 },
{ 771, 10, -2 },
{ 44964, 10, -4 },
{ 6503, 10, -3 },
{ 72848, 10, -4 },
{ 4269, 10, -3 },
{ 102113, 10, -4 },
{ 2, 10, 0 },
{ 25369, 10, -4 },
{ 116458, 10, -4 },
{ 146999, 10, -4 },
{ 136571, 10, -4 }
},
y {
{ 2117, 10, -3 },
{ 2295, 10, -3 },
{ 24731, 10, -4 },
{ 3525, 10, -4 },
{ 8569, 10, -4 },
{ 26148, 10, -4 },
{ 15306, 10, -4 },
{ 27034, 10, -4 },
{ 13069, 10, -4 },
{ 2927, 10, -3 },
{ -37101, 10, -4 },
{ 18867, 10, -4 },
{ 32079, 10, -4 },
{ 13822, 10, -4 },
{ 30595, 10, -4 },
{ 16631, 10, -4 },
{ 32831, 10, -4 },
{ -9054, 10, -4 },
{ -7101, 10, -4 },
{ -25148, 10, -4 },
{ -22101, 10, -4 },
{ -7101, 10, -4 },
{ 8552, 10, -4 },
{ 16632, 10, -4 },
{ 452, 10, -4 },
{ 13525, 10, -4 },
{ 19389, 10, -4 },
{ -12101, 10, -4 },
{ -17101, 10, -4 },
{ -22101, 10, -4 },
{ -27101, 10, -4 },
{ -12101, 10, -4 },
{ 3032, 10, -4 },
{ 17612, 10, -4 },
{ -508, 10, -4 },
{ 10701, 10, -4 },
{ 24523, 10, -4 },
{ 23704, 10, -4 },
{ 13944, 10, -4 },
{ 30748, 10, -4 },
{ -17101, 10, -4 },
{ -901, 10, -4 },
{ 741, 10, -3 },
{ -10201, 10, -4 },
{ -901, 10, -4 },
{ 37101, 10, -4 },
{ 28063, 10, -4 },
{ 10971, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
wedge-down,
wedge-up,
wedge-up,
aromatic,
aromatic
},
aid1 {
18,
18,
19,
19,
20,
20,
21,
21,
23,
24,
25,
26,
28,
30
},
aid2 {
28,
29,
28,
32,
29,
30,
31,
32,
5,
6,
18,
27,
30,
31
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2012.11.26"
},
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 { 927, 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 15
},
{
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 8
},
{
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 '00000371E073BC030000000000000000000000000001624000002000
00000000000040018000001E0010082000081CE1960605B017CC1710A8410771748080802D1710
A0015001A8544083580A40C8201E40800F0002D30060F030020000000000000000000000000000
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-(2-amino-6-oxo-3H-purin-9-yl)-3,4-dihydr
oxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] phosphono 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,3S,4R,5R)-5-(2-amino-6-oxo-3H-purin-9-yl)-3,4-dihydr
oxy-2-oxolanyl]methoxy-hydroxyphosphoryl] phosphono 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,3S,4R,5R)-5-(2-amino-6-o
xo-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]
phosphono 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,3S,4R,5R)-5-(2-amino-6-oxo-3H-purin-9-yl)-3,4-dihydr
oxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono 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,3S,4R,5R)-5-(2-azanyl-6-oxidanylidene-3H-purin-9-yl)
-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono 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,3S,4R,5R)-5-(2-amino-6-keto-3H-purin-9-yl)-3,4-dihyd
roxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] phosphono 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/C10H16N5O14P3/c11-10-13-7-4(8(18)14-10)12-2-15(7)
9-6(17)5(16)3(27-9)1-26-31(22,23)29-32(24,25)28-30(19,20)21/h2-3,5-6,9,16-17H,
1H2,(H,22,23)(H,24,25)(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "XKMLYUALXHKNFT-UUOKFMHZSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { -65, 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 "522.99066119"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C10H16N5O14P3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "523.18"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1=NC2=C(N1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)NC
(=NC2=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=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O
)OP(=O)(O)O)O)O)NC(=NC2=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 { 295, 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 "522.99066119"
}
},
count {
heavy-atom 32,
atom-chiral 4,
atom-chiral-def 4,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}