PC-Compounds ::= {
{
id {
id cid 70678923
},
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
},
element {
p,
p,
p,
na,
na,
na,
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,
c,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
},
charge {
{
aid 4,
value 1
},
{
aid 5,
value 1
},
{
aid 6,
value 1
},
{
aid 12,
value -1
},
{
aid 15,
value -1
},
{
aid 17,
value -1
},
{
aid 18,
value -1
},
{
aid 50,
value 1
}
}
},
bonds {
aid1 {
1,
1,
1,
1,
2,
2,
2,
2,
3,
3,
3,
3,
7,
7,
8,
8,
9,
9,
10,
14,
20,
20,
20,
21,
21,
21,
22,
22,
23,
23,
24,
24,
24,
25,
25,
25,
26,
26,
27,
28,
28,
29,
29,
30,
31,
32,
35,
35
},
aid2 {
10,
11,
12,
13,
11,
15,
16,
35,
17,
18,
19,
35,
27,
28,
25,
42,
26,
43,
29,
33,
27,
30,
31,
30,
34,
45,
31,
32,
33,
34,
34,
48,
49,
26,
27,
36,
28,
37,
38,
29,
39,
40,
41,
32,
44,
33,
46,
47
},
order {
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
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,
single,
single
}
},
stereo {
tetrahedral {
center 25,
above 8,
top 27,
bottom 26,
below 36,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 26,
above 9,
top 25,
bottom 28,
below 37,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 27,
above 7,
top 20,
bottom 25,
below 38,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 28,
above 7,
top 26,
bottom 29,
below 39,
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
},
conformers {
{
x {
{ 98781, 10, -4 },
{ 11601, 10, -3 },
{ 133239, 10, -4 },
{ 100562, 10, -4 },
{ 114229, 10, -4 },
{ 150467, 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 },
{ 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 },
{ 125138, 10, -4 },
{ 5525, 10, -3 },
{ 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 },
{ 121662, 10, -4 },
{ 129591, 10, -4 },
{ 2, 10, 0 },
{ 25369, 10, -4 },
{ 136571, 10, -4 }
},
y {
{ 19631, 10, -4 },
{ 21411, 10, -4 },
{ 23192, 10, -4 },
{ 2402, 10, -4 },
{ 3864, 10, -3 },
{ 24973, 10, -4 },
{ 1986, 10, -4 },
{ 703, 10, -3 },
{ 24609, 10, -4 },
{ 13767, 10, -4 },
{ 25495, 10, -4 },
{ 1153, 10, -3 },
{ 27731, 10, -4 },
{ -3864, 10, -3 },
{ 3054, 10, -3 },
{ 12283, 10, -4 },
{ 29056, 10, -4 },
{ 15092, 10, -4 },
{ 31292, 10, -4 },
{ -10593, 10, -4 },
{ -864, 10, -3 },
{ -26687, 10, -4 },
{ -2364, 10, -3 },
{ -864, 10, -3 },
{ 7013, 10, -4 },
{ 15093, 10, -4 },
{ -1088, 10, -4 },
{ 11986, 10, -4 },
{ 1785, 10, -3 },
{ -1364, 10, -3 },
{ -1864, 10, -3 },
{ -2364, 10, -3 },
{ -2864, 10, -3 },
{ -1364, 10, -3 },
{ 17328, 10, -4 },
{ 12542, 10, -4 },
{ 16073, 10, -4 },
{ -2047, 10, -4 },
{ 9162, 10, -4 },
{ 22984, 10, -4 },
{ 22165, 10, -4 },
{ 12405, 10, -4 },
{ 29209, 10, -4 },
{ -1864, 10, -3 },
{ -244, 10, -3 },
{ 12194, 10, -4 },
{ 13014, 10, -4 },
{ -1174, 10, -3 },
{ -244, 10, -3 },
{ 9432, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
wedge-down,
wedge-up,
wedge-up,
aromatic,
aromatic
},
aid1 {
20,
20,
21,
21,
22,
22,
23,
23,
25,
26,
27,
28,
30,
32
},
aid2 {
30,
31,
30,
34,
31,
32,
33,
34,
8,
9,
20,
29,
32,
33
}
}
}
}
}
},
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 { 899, 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 14
},
{
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 7
},
{
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 '00000371C073BC330000000000000000000000000001624000002000
00000000000040018000001E0810082000081CE1960605B017CC1710A8410771748080802D1710
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 "trisodium;[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-3H-purin-9-yl)-
3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-oxido-phosphoryl]oxy-(phosphonatome
thyl)phosphinate;hydron"
},
{
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 "trisodium;[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-3H-purin-9-yl)-
3,4-dihydroxy-2-oxolanyl]methoxy-oxidophosphoryl]oxy-(phosphonatomethyl)phosph
inate;hydron"
},
{
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 "trisodium;[[(2R,3S,4R,5R)-5-(2
-amino-6-oxo-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosp
horyl]oxy-(phosphonatomethyl)phosphinate;hydron"
},
{
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 "trisodium;[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-3H-purin-9-yl)-
3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-(phosphonatomethyl)phosph
inate;hydron"
},
{
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 "trisodium;[[(2R,3S,4R,5R)-5-(2-azanyl-6-oxidanylidene-3H-p
urin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanidyl-phosphoryl]oxy-(pho
sphonatomethyl)phosphinate;hydron"
},
{
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 "trisodium;[[(2R,3S,4R,5R)-5-(2-amino-6-keto-3H-purin-9-yl)
-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-oxido-phosphoryl]oxy-(phosphonatom
ethyl)phosphinate;hydron"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C11H18N5O13P3.3Na/c12-11-14-8-5(9(19)15-11)13-2-1
6(8)10-7(18)6(17)4(28-10)1-27-32(25,26)29-31(23,24)3-30(20,21)22;;;/h2,4,6-7,1
0,17-18H,1,3H2,(H,23,24)(H,25,26)(H2,20,21,22)(H3,12,14,15,19);;;/q;3*+1/p-3/t
4-,6-,7-,10-;;;/m1.../s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "PZFBXLDUBWIHCT-MSQVLRTGSA-K"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "586.95722939"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C11H15N5Na3O13P3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "587.15"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "[H+].C1=NC2=C(N1C3C(C(C(O3)COP(=O)([O-])OP(=O)(CP(=O)([O-]
)[O-])[O-])O)O)NC(=NC2=O)N.[Na+].[Na+].[Na+]"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "[H+].C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)([O-])
OP(=O)(CP(=O)([O-])[O-])[O-])O)O)NC(=NC2=O)N.[Na+].[Na+].[Na+]"
},
{
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 { 297, 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 "586.95722939"
}
},
count {
heavy-atom 35,
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 5,
tautomers -1
}
}
}