PC-Compounds ::= {
{
id {
id cid 71299653
},
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
},
element {
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,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
},
charge {
{
aid 3,
value 1
},
{
aid 4,
value 1
},
{
aid 5,
value 1
},
{
aid 11,
value -1
},
{
aid 13,
value -1
},
{
aid 14,
value -1
}
}
},
bonds {
aid1 {
1,
1,
1,
1,
2,
2,
2,
2,
6,
6,
7,
7,
8,
8,
9,
16,
16,
17,
17,
18,
18,
19,
19,
19,
20,
20,
21,
21,
22,
22,
23,
23,
23,
24,
24,
24,
25,
25,
26,
27,
27,
28,
28,
29,
30,
31,
33
},
aid2 {
9,
10,
11,
12,
10,
13,
14,
15,
26,
27,
24,
40,
25,
41,
28,
46,
47,
48,
49,
50,
51,
26,
29,
30,
30,
31,
29,
33,
32,
33,
32,
44,
45,
25,
26,
34,
27,
35,
36,
28,
37,
38,
39,
31,
42,
32,
43
},
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,
double,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single
}
},
stereo {
tetrahedral {
center 24,
above 7,
top 26,
bottom 25,
below 34,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 25,
above 8,
top 24,
bottom 27,
below 35,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 26,
above 6,
top 19,
bottom 24,
below 36,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 27,
above 6,
top 25,
bottom 28,
below 37,
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
},
conformers {
{
x {
{ 100843, 10, -4 },
{ 118072, 10, -4 },
{ 135301, 10, -4 },
{ 116291, 10, -4 },
{ 102624, 10, -4 },
{ 75497, 10, -4 },
{ 50117, 10, -4 },
{ 62935, 10, -4 },
{ 92743, 10, -4 },
{ 108944, 10, -4 },
{ 106707, 10, -4 },
{ 9498, 10, -3 },
{ 1272, 10, -2 },
{ 122155, 10, -4 },
{ 113989, 10, -4 },
{ 83012, 10, -4 },
{ 83012, 10, -4 },
{ 5369, 10, -4 },
{ 62874, 10, -4 },
{ 62874, 10, -4 },
{ 44752, 10, -4 },
{ 36092, 10, -4 },
{ 44752, 10, -4 },
{ 60117, 10, -4 },
{ 66009, 10, -4 },
{ 65981, 10, -4 },
{ 75514, 10, -4 },
{ 83615, 10, -4 },
{ 53412, 10, -4 },
{ 6871, 10, -3 },
{ 53412, 10, -4 },
{ 44752, 10, -4 },
{ 36092, 10, -4 },
{ 57293, 10, -4 },
{ 70401, 10, -4 },
{ 70358, 10, -4 },
{ 81034, 10, -4 },
{ 8709, 10, -3 },
{ 79162, 10, -4 },
{ 47026, 10, -4 },
{ 67092, 10, -4 },
{ 7491, 10, -3 },
{ 30722, 10, -4 },
{ 39383, 10, -4 },
{ 50121, 10, -4 },
{ 88381, 10, -4 },
{ 77642, 10, -4 },
{ 88381, 10, -4 },
{ 77642, 10, -4 },
{ 10739, 10, -4 },
{ 0, 10, 0 }
},
y {
{ 61371, 10, -4 },
{ 63151, 10, -4 },
{ 64932, 10, -4 },
{ 8038, 10, -3 },
{ 44142, 10, -4 },
{ 43726, 10, -4 },
{ 4877, 10, -3 },
{ 66349, 10, -4 },
{ 55507, 10, -4 },
{ 67235, 10, -4 },
{ 5327, 10, -3 },
{ 69471, 10, -4 },
{ 59068, 10, -4 },
{ 7228, 10, -3 },
{ 54023, 10, -4 },
{ 125343, 10, -4 },
{ 100364, 10, -4 },
{ 62672, 10, -4 },
{ 31147, 10, -4 },
{ 15053, 10, -4 },
{ 331, 10, -2 },
{ 181, 10, -2 },
{ 31, 10, -2 },
{ 48753, 10, -4 },
{ 56833, 10, -4 },
{ 40652, 10, -4 },
{ 53726, 10, -4 },
{ 5959, 10, -3 },
{ 281, 10, -2 },
{ 231, 10, -2 },
{ 181, 10, -2 },
{ 131, 10, -2 },
{ 281, 10, -2 },
{ 43233, 10, -4 },
{ 61209, 10, -4 },
{ 36261, 10, -4 },
{ 50902, 10, -4 },
{ 64724, 10, -4 },
{ 63905, 10, -4 },
{ 54145, 10, -4 },
{ 70949, 10, -4 },
{ 231, 10, -2 },
{ 312, 10, -2 },
{ 0, 10, 0 },
{ 0, 10, 0 },
{ 128443, 10, -4 },
{ 128443, 10, -4 },
{ 103464, 10, -4 },
{ 103464, 10, -4 },
{ 65772, 10, -4 },
{ 65772, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
wedge-down,
wedge-up,
wedge-up,
aromatic,
aromatic
},
aid1 {
19,
19,
20,
20,
21,
21,
22,
22,
24,
25,
26,
27,
29,
31
},
aid2 {
29,
30,
30,
31,
29,
33,
32,
33,
7,
8,
19,
28,
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 { 618, 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 17
},
{
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 6
},
{
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 5
},
{
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 '00000371E073BC330000000000000000000000000001624000002C00
0000000000005801F800001E0010082000081CE1970605F0BF4C1710A0410661648080802D1110
A001502028541083580240C8401E44080F0002D30020F030020000000000000000000000000000
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-(6-aminopurin-9-yl)-3,4-dihydr
oxy-tetrahydrofuran-2-yl]methoxy-oxido-phosphoryl] phosphate;trihydrate"
},
{
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-(6-aminopurin-9-yl)-3,4-dihydr
oxy-2-oxolanyl]methoxy-oxidophosphoryl] phosphate;trihydrate"
},
{
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-(6
-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]
phosphate;trihydrate"
},
{
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-(6-aminopurin-9-yl)-3,4-dihydr
oxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate;trihydrate"
},
{
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-(6-aminopurin-9-yl)-3,4-bis(ox
idanyl)oxolan-2-yl]methoxy-oxidanidyl-phosphoryl] phosphate;trihydrate"
},
{
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-adenin-9-yl-3,4-dihydroxy-tetr
ahydrofuran-2-yl]methoxy-oxido-phosphoryl] phosphate;trihydrate"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C10H15N5O10P2.3Na.3H2O/c11-8-5-9(13-2-12-8)15(3-1
4-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20;;;;;;/h2-4,6-7,10,16-17H
,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20);;;;3*1H2/q;3*+1;;;/p-3/t4-,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 "ONQRYXMRVZUBOG-QCSRICIXSA-K"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "547.00694249"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C10H18N5Na3O13P2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "547.19"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)COP(=O)([O-])OP(=O)([O-])
[O-])O)O)N.O.O.O.[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 "C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)
([O-])OP(=O)([O-])[O-])O)O)N.O.O.O.[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 { 244, 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 "547.00694249"
}
},
count {
heavy-atom 33,
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 7,
tautomers -1
}
}
}