PC-Compounds ::= {
{
id {
id cid 23663967
},
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
},
element {
p,
na,
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
},
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,
11,
12,
12,
13,
13,
14,
14,
15,
15,
15,
16,
16,
16,
17,
17,
18,
18,
19,
20,
20,
21,
22,
23,
24,
25,
25,
25,
27,
27,
27,
28,
29,
29,
29,
30,
31,
31,
31,
32,
32,
32,
33,
33,
33
},
aid2 {
4,
6,
7,
8,
7,
18,
19,
16,
17,
24,
20,
24,
30,
19,
21,
22,
22,
23,
21,
28,
26,
28,
26,
30,
46,
17,
18,
34,
19,
35,
20,
36,
37,
38,
39,
23,
40,
26,
25,
27,
41,
42,
29,
43,
44,
45,
47,
48,
49,
31,
32,
50,
51,
33,
52,
53,
54,
55,
56
},
order {
single,
single,
single,
double,
ionic,
single,
single,
single,
single,
single,
single,
double,
double,
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,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 16,
above 4,
top 17,
bottom 18,
below 34,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 17,
above 5,
top 19,
bottom 16,
below 35,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 18,
above 3,
top 16,
bottom 20,
below 36,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 19,
above 3,
top 11,
bottom 17,
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,
52,
53,
54,
55,
56
},
conformers {
{
x {
{ 35, 10, -1 },
{ 2, 10, 0 },
{ 61783, 10, -4 },
{ 4366, 10, -3 },
{ 64889, 10, -4 },
{ 35, 10, -1 },
{ 25, 10, -1 },
{ 3, 10, 0 },
{ 48426, 10, -4 },
{ 115289, 10, -4 },
{ 77619, 10, -4 },
{ 92917, 10, -4 },
{ 81393, 10, -4 },
{ 98341, 10, -4 },
{ 109908, 10, -4 },
{ 5232, 10, -3 },
{ 61783, 10, -4 },
{ 5232, 10, -3 },
{ 67619, 10, -4 },
{ 4366, 10, -3 },
{ 83455, 10, -4 },
{ 83455, 10, -4 },
{ 9296, 10, -3 },
{ 58211, 10, -4 },
{ 61318, 10, -4 },
{ 100403, 10, -4 },
{ 54639, 10, -4 },
{ 88836, 10, -4 },
{ 57746, 10, -4 },
{ 117351, 10, -4 },
{ 126857, 10, -4 },
{ 1343, 10, -2 },
{ 143805, 10, -4 },
{ 5322, 10, -3 },
{ 67908, 10, -4 },
{ 5322, 10, -3 },
{ 70436, 10, -4 },
{ 39675, 10, -4 },
{ 47646, 10, -4 },
{ 81529, 10, -4 },
{ 66787, 10, -4 },
{ 65143, 10, -4 },
{ 4917, 10, -3 },
{ 50813, 10, -4 },
{ 87557, 10, -4 },
{ 111187, 10, -4 },
{ 63639, 10, -4 },
{ 59672, 10, -4 },
{ 51852, 10, -4 },
{ 123936, 10, -4 },
{ 131736, 10, -4 },
{ 13722, 10, -3 },
{ 12942, 10, -3 },
{ 141879, 10, -4 },
{ 149698, 10, -4 },
{ 145731, 10, -4 }
},
y {
{ -15724, 10, -4 },
{ -24385, 10, -4 },
{ -28772, 10, -4 },
{ -10724, 10, -4 },
{ -3172, 10, -4 },
{ -25724, 10, -4 },
{ -15724, 10, -4 },
{ -7064, 10, -4 },
{ 2209, 10, -4 },
{ 4252, 10, -4 },
{ -20724, 10, -4 },
{ -25724, 10, -4 },
{ -2892, 10, -4 },
{ 68, 10, -3 },
{ -12212, 10, -4 },
{ -15724, 10, -4 },
{ -12677, 10, -4 },
{ -25724, 10, -4 },
{ -20724, 10, -4 },
{ -30724, 10, -4 },
{ -12677, 10, -4 },
{ -28772, 10, -4 },
{ -15784, 10, -4 },
{ 4271, 10, -4 },
{ 13776, 10, -4 },
{ -9105, 10, -4 },
{ 21219, 10, -4 },
{ 3786, 10, -4 },
{ 30724, 10, -4 },
{ -5534, 10, -4 },
{ -864, 10, -3 },
{ -1962, 10, -4 },
{ -5068, 10, -4 },
{ -7272, 10, -4 },
{ -11715, 10, -4 },
{ -34177, 10, -4 },
{ -26248, 10, -4 },
{ -35474, 10, -4 },
{ -35474, 10, -4 },
{ -34665, 10, -4 },
{ 10856, 10, -4 },
{ 18655, 10, -4 },
{ 2414, 10, -3 },
{ 1634, 10, -3 },
{ 9853, 10, -4 },
{ -18279, 10, -4 },
{ 28798, 10, -4 },
{ 36618, 10, -4 },
{ 32651, 10, -4 },
{ -14109, 10, -4 },
{ -12466, 10, -4 },
{ 3508, 10, -4 },
{ 1864, 10, -4 },
{ -10962, 10, -4 },
{ -6994, 10, -4 },
{ 825, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
wedge-up,
wedge-up,
wedge-down,
aromatic,
aromatic
},
aid1 {
11,
11,
12,
12,
13,
13,
14,
14,
16,
17,
18,
19,
21,
23
},
aid2 {
21,
22,
22,
23,
21,
28,
26,
28,
34,
5,
36,
11,
23,
26
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.10.14"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
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 "2021.10.14"
},
value ival 11
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 1
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
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 "2021.10.14"
},
value binary '00000371E07BBC220000000000000000000000000001624000002C48
0000000000005801F800001E0010002000081CE1970607F8BFCC1510A84107F17C8080802D1110
A001502128541083481240C8401F04080F1502D20020F030020000000000000000000000000000
000000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "sodium;[(4aR,6R,7R,7aR)-6-[6-(butanoylamino)purin-9-yl]-2-
oxido-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-yl]
butanoate"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "sodium;butanoic acid
[(4aR,6R,7R,7aR)-2-oxido-2-oxo-6-[6-(1-oxobutylamino)-9-purinyl]-4a,6,7,7a-te
trahydro-4H-furo[3,2-d][1,3,2]dioxaphosphorin-7-yl] ester"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "sodium;[(4aR,6R,7R,7aR)-6-[6-(butanoylamino)purin-9-yl]-2-oxido-2-oxo-4a,6,7,7a-
tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-yl] butanoate"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "sodium;[(4aR,6R,7R,7aR)-6-[6-(butanoylamino)purin-9-yl]-2-
oxido-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-yl]
butanoate"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "sodium;[(4aR,6R,7R,7aR)-6-[6-(butanoylamino)purin-9-yl]-2-
oxidanidyl-2-oxidanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphos
phinin-7-yl] butanoate"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "sodium;butyric acid
[(4aR,6R,7R,7aR)-6-(6-butyramidopurin-9-yl)-2-keto-2-oxido-4a,6,7,7a-tetrahyd
ro-4H-furo[3,2-d][1,3,2]dioxaphosphorin-7-yl] ester"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C18H24N5O8P.Na/c1-3-5-11(24)22-16-13-17(20-8-19-1
6)23(9-21-13)18-15(30-12(25)6-4-2)14-10(29-18)7-28-32(26,27)31-14;/h8-10,14-15
,18H,3-7H2,1-2H3,(H,26,27)(H,19,20,22,24);/q;+1/p-1/t10-,14-,15-,18-;/m1./s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "KRBZRVBLIUDQNG-JBVYASIDSA-M"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "491.11819399"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C18H23N5NaO8P"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "491.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCCC(=O)NC1=C2C(=NC=N1)N(C=N2)C3C(C4C(O3)COP(=O)(O4)[O-])O
C(=O)CCC.[Na+]"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCCC(=O)NC1=C2C(=NC=N1)N(C=N2)[C@H]3[C@@H]([C@H]4[C@H](O3)
COP(=O)(O4)[O-])OC(=O)CCC.[Na+]"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 167, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "491.11819399"
}
},
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 2,
tautomers -1
}
}
}