PC-Compounds ::= {
{
id {
id cid 24871279
},
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,
58,
59
},
element {
p,
na,
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,
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 2,
value 1
},
{
aid 7,
value -1
}
}
},
bonds {
aid1 {
1,
1,
1,
1,
2,
3,
3,
4,
5,
5,
6,
9,
10,
11,
11,
12,
12,
12,
13,
13,
14,
14,
15,
15,
16,
16,
16,
17,
17,
17,
17,
18,
18,
19,
20,
21,
21,
22,
23,
24,
25,
26,
26,
26,
28,
28,
28,
29,
30,
30,
30,
31,
32,
32,
32,
33,
33,
33,
34,
34,
34
},
aid2 {
4,
6,
7,
8,
7,
19,
20,
20,
18,
24,
21,
24,
31,
58,
59,
19,
22,
23,
23,
25,
22,
29,
27,
29,
27,
31,
47,
18,
20,
21,
35,
19,
36,
37,
38,
39,
40,
25,
41,
26,
27,
28,
42,
43,
30,
44,
45,
46,
48,
49,
50,
32,
33,
51,
52,
34,
53,
54,
55,
56,
57
},
order {
single,
single,
single,
double,
ionic,
single,
single,
single,
single,
single,
single,
double,
double,
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,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 17,
above 18,
top 20,
bottom 21,
below 35,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 18,
above 5,
top 19,
bottom 17,
below 36,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 19,
above 3,
top 12,
bottom 18,
below 37,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 20,
above 3,
top 17,
bottom 4,
below 38,
parity counterclockwise,
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,
58,
59
},
conformers {
{
x {
{ 15, 10, -1 },
{ 0, 10, 0 },
{ 41783, 10, -4 },
{ 2366, 10, -3 },
{ 44889, 10, -4 },
{ 15, 10, -1 },
{ 5, 10, -1 },
{ 1, 10, 0 },
{ 28426, 10, -4 },
{ 95289, 10, -4 },
{ 64849, 10, -4 },
{ 57619, 10, -4 },
{ 72917, 10, -4 },
{ 61393, 10, -4 },
{ 78341, 10, -4 },
{ 89908, 10, -4 },
{ 3232, 10, -3 },
{ 41783, 10, -4 },
{ 47619, 10, -4 },
{ 3232, 10, -3 },
{ 2366, 10, -3 },
{ 63455, 10, -4 },
{ 63455, 10, -4 },
{ 38211, 10, -4 },
{ 7296, 10, -3 },
{ 41318, 10, -4 },
{ 80403, 10, -4 },
{ 34639, 10, -4 },
{ 68836, 10, -4 },
{ 37746, 10, -4 },
{ 97351, 10, -4 },
{ 106857, 10, -4 },
{ 1143, 10, -2 },
{ 123805, 10, -4 },
{ 3322, 10, -3 },
{ 47908, 10, -4 },
{ 50436, 10, -4 },
{ 3322, 10, -3 },
{ 27646, 10, -4 },
{ 19675, 10, -4 },
{ 61529, 10, -4 },
{ 46787, 10, -4 },
{ 45143, 10, -4 },
{ 2917, 10, -3 },
{ 30814, 10, -4 },
{ 67557, 10, -4 },
{ 91187, 10, -4 },
{ 43639, 10, -4 },
{ 39672, 10, -4 },
{ 31852, 10, -4 },
{ 111736, 10, -4 },
{ 103936, 10, -4 },
{ 10942, 10, -3 },
{ 11722, 10, -3 },
{ 125731, 10, -4 },
{ 129698, 10, -4 },
{ 121879, 10, -4 },
{ 70218, 10, -4 },
{ 5948, 10, -3 }
},
y {
{ 25578, 10, -4 },
{ 34238, 10, -4 },
{ 2253, 10, -3 },
{ 20578, 10, -4 },
{ 4813, 10, -3 },
{ 35578, 10, -4 },
{ 25578, 10, -4 },
{ 16917, 10, -4 },
{ 53511, 10, -4 },
{ 5602, 10, -4 },
{ 107893, 10, -4 },
{ 30578, 10, -4 },
{ 35578, 10, -4 },
{ 12745, 10, -4 },
{ 9173, 10, -4 },
{ 22065, 10, -4 },
{ 35578, 10, -4 },
{ 38625, 10, -4 },
{ 30578, 10, -4 },
{ 25578, 10, -4 },
{ 40578, 10, -4 },
{ 2253, 10, -3 },
{ 38625, 10, -4 },
{ 55573, 10, -4 },
{ 25637, 10, -4 },
{ 65078, 10, -4 },
{ 18958, 10, -4 },
{ 72521, 10, -4 },
{ 6067, 10, -4 },
{ 82026, 10, -4 },
{ 15387, 10, -4 },
{ 18493, 10, -4 },
{ 11815, 10, -4 },
{ 14921, 10, -4 },
{ 4403, 10, -3 },
{ 39587, 10, -4 },
{ 36101, 10, -4 },
{ 17125, 10, -4 },
{ 45327, 10, -4 },
{ 45327, 10, -4 },
{ 44518, 10, -4 },
{ 62158, 10, -4 },
{ 69957, 10, -4 },
{ 75442, 10, -4 },
{ 67642, 10, -4 },
{ 0, 10, 0 },
{ 28132, 10, -4 },
{ 801, 10, -2 },
{ 8792, 10, -3 },
{ 83953, 10, -4 },
{ 22319, 10, -4 },
{ 23963, 10, -4 },
{ 7989, 10, -4 },
{ 6346, 10, -4 },
{ 9028, 10, -4 },
{ 16848, 10, -4 },
{ 20815, 10, -4 },
{ 110993, 10, -4 },
{ 110993, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
wedge-up,
wedge-down,
wedge-up,
aromatic,
aromatic
},
aid1 {
12,
12,
13,
13,
14,
14,
15,
15,
17,
18,
19,
20,
22,
25
},
aid2 {
22,
23,
23,
25,
22,
29,
27,
29,
35,
5,
12,
38,
25,
27
}
}
}
}
}
},
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 { 765, 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 12
},
{
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 2
},
{
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 '00000371E07BBC220000000000000000000000000001624000002C48
0000000000005801F800001E00100820000D1CF1970707F8BFCC1510A84107F17C8080802D1110
A001502128541093481040C8401F04080D1502D600206000000800000000000000000000000000
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 "sodium;[(4aS,5R,6R,7aR)-6-[6-(butanoylamino)purin-9-yl]-2-
oxido-2-oxo-4a,5,6,7a-tetrahydro-4H-furo[2,3-d][1,3,2]dioxaphosphinin-5-yl]
butanoate;hydrate"
},
{
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 "sodium;butanoic acid
[(4aS,5R,6R,7aR)-2-oxido-2-oxo-6-[6-(1-oxobutylamino)-9-purinyl]-4a,5,6,7a-te
trahydro-4H-furo[2,3-d][1,3,2]dioxaphosphorin-5-yl] ester;hydrate"
},
{
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 "sodium;[(4aS,5R,6R,7aR)-6-[6-(butanoylamino)purin-9-yl]-2-oxido-2-oxo-4a,5,6,7a-
tetrahydro-4H-furo[2,3-d][1,3,2]dioxaphosphinin-5-yl] butanoate;hydrate"
},
{
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 "sodium;[(4aS,5R,6R,7aR)-6-[6-(butanoylamino)purin-9-yl]-2-
oxido-2-oxo-4a,5,6,7a-tetrahydro-4H-furo[2,3-d][1,3,2]dioxaphosphinin-5-yl]
butanoate;hydrate"
},
{
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 "sodium;[(4aS,5R,6R,7aR)-6-[6-(butanoylamino)purin-9-yl]-2-
oxidanidyl-2-oxidanylidene-4a,5,6,7a-tetrahydro-4H-furo[2,3-d][1,3,2]dioxaphos
phinin-5-yl] butanoate;hydrate"
},
{
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 "sodium;butyric acid
[(4aS,5R,6R,7aR)-6-(6-butyramidopurin-9-yl)-2-keto-2-oxido-4a,5,6,7a-tetrahyd
ro-4H-furo[2,3-d][1,3,2]dioxaphosphorin-5-yl] ester;hydrate"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C18H24N5O8P.Na.H2O/c1-3-5-11(24)22-15-13-16(20-8-
19-15)23(9-21-13)17-14(29-12(25)6-4-2)10-7-28-32(26,27)31-18(10)30-17;;/h8-10,
14,17-18H,3-7H2,1-2H3,(H,26,27)(H,19,20,22,24);;1H2/q;+1;/p-1/t10-,14+,17+,18+
;;/m0../s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "ASUSWJVFSJFICF-SNZQVKEJSA-M"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "509.12875867"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C18H25N5NaO9P"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "509.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCCC(=O)NC1=C2C(=NC=N1)N(C=N2)C3C(C4COP(=O)(OC4O3)[O-])OC(
=O)CCC.O.[Na+]"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCCC(=O)NC1=C2C(=NC=N1)N(C=N2)[C@H]3[C@@H]([C@@H]4COP(=O)(
O[C@H]4O3)[O-])OC(=O)CCC.O.[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 { 168, 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 "509.12875867"
}
},
count {
heavy-atom 34,
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 3,
tautomers -1
}
}
}