PC-Compounds ::= {
{
id {
id cid 44250594
},
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
},
element {
p,
p,
p,
o,
o,
o,
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,
h,
h,
h,
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 13,
value -1
},
{
aid 16,
value -1
},
{
aid 21,
value 1
},
{
aid 22,
value 1
},
{
aid 23,
value 1
}
}
},
bonds {
aid1 {
1,
1,
1,
1,
2,
2,
2,
2,
3,
3,
3,
3,
4,
4,
5,
5,
6,
6,
7,
8,
15,
18,
18,
18,
19,
19,
20,
20,
20,
21,
21,
21,
21,
22,
22,
22,
22,
23,
23,
23,
23,
24,
24,
24,
25,
25,
26,
26,
27,
28,
28,
29,
29,
31,
31
},
aid2 {
7,
9,
10,
11,
9,
12,
13,
14,
12,
15,
16,
17,
26,
27,
24,
39,
25,
40,
28,
30,
45,
27,
29,
30,
30,
32,
32,
43,
44,
46,
47,
48,
49,
50,
51,
52,
53,
54,
55,
56,
57,
25,
26,
33,
27,
34,
28,
35,
36,
37,
38,
31,
41,
32,
42
},
order {
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
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,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 24,
above 5,
top 25,
bottom 26,
below 33,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 25,
above 6,
top 24,
bottom 27,
below 34,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 26,
above 4,
top 24,
bottom 28,
below 35,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 27,
above 4,
top 18,
bottom 25,
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,
56,
57
},
conformers {
{
x {
{ 48909, 10, -4 },
{ 64732, 10, -4 },
{ 80555, 10, -4 },
{ 30298, 10, -4 },
{ 1133, 10, -3 },
{ 4608, 10, -4 },
{ 43031, 10, -4 },
{ 39529, 10, -4 },
{ 54787, 10, -4 },
{ 56999, 10, -4 },
{ 40819, 10, -4 },
{ 74677, 10, -4 },
{ 65778, 10, -4 },
{ 63687, 10, -4 },
{ 86433, 10, -4 },
{ 88646, 10, -4 },
{ 72465, 10, -4 },
{ 22208, 10, -4 },
{ 30868, 10, -4 },
{ 22208, 10, -4 },
{ 463, 10, -2 },
{ 117969, 10, -4 },
{ 117969, 10, -4 },
{ 17208, 10, -4 },
{ 14118, 10, -4 },
{ 27208, 10, -4 },
{ 22208, 10, -4 },
{ 33086, 10, -4 },
{ 13548, 10, -4 },
{ 30868, 10, -4 },
{ 13548, 10, -4 },
{ 22208, 10, -4 },
{ 11085, 10, -4 },
{ 9734, 10, -4 },
{ 33332, 10, -4 },
{ 16684, 10, -4 },
{ 27514, 10, -4 },
{ 34795, 10, -4 },
{ 13852, 10, -4 },
{ 0, 10, 0 },
{ 8179, 10, -4 },
{ 8179, 10, -4 },
{ 16839, 10, -4 },
{ 27578, 10, -4 },
{ 92599, 10, -4 },
{ 51669, 10, -4 },
{ 4093, 10, -3 },
{ 432, 10, -2 },
{ 494, 10, -2 },
{ 123338, 10, -4 },
{ 112599, 10, -4 },
{ 114869, 10, -4 },
{ 121069, 10, -4 },
{ 123338, 10, -4 },
{ 112599, 10, -4 },
{ 114869, 10, -4 },
{ 121069, 10, -4 }
},
y {
{ 2218, 10, -3 },
{ 15135, 10, -4 },
{ 809, 10, -3 },
{ 46826, 10, -4 },
{ 29225, 10, -4 },
{ 49916, 10, -4 },
{ 3027, 10, -3 },
{ 62703, 10, -4 },
{ 1409, 10, -3 },
{ 28058, 10, -4 },
{ 16302, 10, -4 },
{ 1618, 10, -3 },
{ 519, 10, -3 },
{ 2508, 10, -3 },
{ 0, 10, 0 },
{ 13968, 10, -4 },
{ 2212, 10, -4 },
{ 62703, 10, -4 },
{ 77703, 10, -4 },
{ 92703, 10, -4 },
{ 121173, 10, -4 },
{ 7864, 10, -3 },
{ 47902, 10, -4 },
{ 37315, 10, -4 },
{ 46826, 10, -4 },
{ 37315, 10, -4 },
{ 52703, 10, -4 },
{ 29225, 10, -4 },
{ 67703, 10, -4 },
{ 67703, 10, -4 },
{ 77703, 10, -4 },
{ 82703, 10, -4 },
{ 38285, 10, -4 },
{ 42442, 10, -4 },
{ 38285, 10, -4 },
{ 55518, 10, -4 },
{ 26507, 10, -4 },
{ 23265, 10, -4 },
{ 23561, 10, -4 },
{ 45767, 10, -4 },
{ 64603, 10, -4 },
{ 80803, 10, -4 },
{ 95803, 10, -4 },
{ 95803, 10, -4 },
{ 648, 10, -4 },
{ 124273, 10, -4 },
{ 118073, 10, -4 },
{ 126542, 10, -4 },
{ 115803, 10, -4 },
{ 8174, 10, -3 },
{ 7554, 10, -3 },
{ 8401, 10, -3 },
{ 73271, 10, -4 },
{ 51002, 10, -4 },
{ 44802, 10, -4 },
{ 53271, 10, -4 },
{ 42532, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
wedge-down,
wedge-down,
wedge-down,
aromatic,
aromatic
},
aid1 {
18,
18,
19,
19,
24,
25,
26,
27,
29,
31
},
aid2 {
29,
30,
30,
32,
5,
6,
28,
18,
31,
32
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2019.01.04"
},
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 { 836, 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 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 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 '00000371E073BC030000000000000000000000000001200000002000
00000000000000000000001E00100820000814E18006010003400710A840226674808000010002
000800001800108310020080000E4000071602130000F030020000000000000000000000000000
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 "triammonium;[[[(2R,3S,4S,5R)-5-(4-amino-2-oxo-pyrimidin-1-
yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-oxido-phosphoryl]oxy-oxido-phos
phoryl] 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 "triammonium;[[[(2R,3S,4S,5R)-5-(4-amino-2-oxo-1-pyrimidiny
l)-3,4-dihydroxy-2-oxolanyl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl]
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 "triazanium;[[[(2R,3S,4S,5R)-5-
(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl
]oxy-oxidophosphoryl] 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 "triazanium;[[[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl
)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl]
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 "triazanium;[[[(2R,3S,4S,5R)-5-(4-azanyl-2-oxidanylidene-py
rimidin-1-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanidyl-phosphoryl]oxy-o
xidanidyl-phosphoryl] 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 "triammonium;[[[(2R,3S,4S,5R)-5-(4-amino-2-keto-pyrimidin-1
-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-oxido-phosphoryl]oxy-oxido-pho
sphoryl] 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/C9H16N3O14P3.3H3N/c10-5-1-2-12(9(15)11-5)8-7(14)6
(13)4(24-8)3-23-28(19,20)26-29(21,22)25-27(16,17)18;;;/h1-2,4,6-8,13-14H,3H2,(
H,19,20)(H,21,22)(H2,10,11,15)(H2,16,17,18);3*1H3/t4-,6-,7+,8-;;;/m1.../s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "BXQZQGUXCLKSTE-DGKYPTGMSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "534.06416049"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C9H25N6O14P3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "534.25"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1=CN(C(=O)N=C1N)C2C(C(C(O2)COP(=O)([O-])OP(=O)([O-])OP(=O
)(O)[O-])O)O.[NH4+].[NH4+].[NH4+]"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1=CN(C(=O)N=C1N)[C@H]2[C@H]([C@@H]([C@H](O2)COP(=O)([O-])
OP(=O)([O-])OP(=O)(O)[O-])O)O.[NH4+].[NH4+].[NH4+]"
},
{
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 { 28, 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 "534.06416049"
}
},
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 4,
tautomers -1
}
}
}