PC-Compounds ::= {
{
id {
id cid 71299735
},
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
},
element {
p,
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,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
},
charge {
{
aid 3,
value 1
},
{
aid 10,
value -1
}
}
},
bonds {
aid1 {
1,
1,
1,
1,
2,
2,
2,
2,
3,
4,
4,
5,
5,
6,
6,
7,
8,
11,
13,
13,
13,
14,
14,
15,
15,
16,
16,
17,
17,
17,
18,
18,
18,
19,
19,
20,
20,
21,
22,
22,
23,
24,
25,
26,
26,
28
},
aid2 {
7,
8,
9,
26,
10,
11,
12,
26,
10,
20,
21,
18,
35,
19,
36,
22,
40,
44,
21,
23,
24,
24,
25,
23,
28,
27,
28,
27,
42,
43,
19,
20,
29,
21,
30,
22,
31,
32,
33,
34,
25,
37,
27,
38,
39,
41
},
order {
single,
single,
double,
single,
single,
single,
double,
single,
ionic,
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,
single,
single
}
},
stereo {
tetrahedral {
center 18,
above 5,
top 19,
bottom 20,
below 29,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 19,
above 6,
top 21,
bottom 18,
below 30,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 20,
above 4,
top 18,
bottom 22,
below 31,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 21,
above 4,
top 13,
bottom 19,
below 32,
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
},
conformers {
{
x {
{ 84752, 10, -4 },
{ 10198, 10, -3 },
{ 1002, 10, -2 },
{ 59405, 10, -4 },
{ 46844, 10, -4 },
{ 34026, 10, -4 },
{ 76651, 10, -4 },
{ 90615, 10, -4 },
{ 78888, 10, -4 },
{ 106063, 10, -4 },
{ 111109, 10, -4 },
{ 97897, 10, -4 },
{ 46783, 10, -4 },
{ 46783, 10, -4 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 2866, 10, -3 },
{ 49917, 10, -4 },
{ 44026, 10, -4 },
{ 59422, 10, -4 },
{ 49889, 10, -4 },
{ 67523, 10, -4 },
{ 3732, 10, -3 },
{ 52619, 10, -4 },
{ 3732, 10, -3 },
{ 92852, 10, -4 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 54309, 10, -4 },
{ 41201, 10, -4 },
{ 64942, 10, -4 },
{ 54266, 10, -4 },
{ 70999, 10, -4 },
{ 6307, 10, -3 },
{ 51, 10, -1 },
{ 30935, 10, -4 },
{ 58819, 10, -4 },
{ 96328, 10, -4 },
{ 884, 10, -2 },
{ 88084, 10, -4 },
{ 14631, 10, -4 },
{ 23291, 10, -4 },
{ 3403, 10, -3 },
{ 116131, 10, -4 }
},
y {
{ 21181, 10, -4 },
{ 22961, 10, -4 },
{ 4019, 10, -3 },
{ 3536, 10, -4 },
{ 26159, 10, -4 },
{ 858, 10, -3 },
{ 15317, 10, -4 },
{ 1308, 10, -3 },
{ 29281, 10, -4 },
{ 3209, 10, -3 },
{ 18878, 10, -4 },
{ 13833, 10, -4 },
{ -9043, 10, -4 },
{ -25137, 10, -4 },
{ -709, 10, -3 },
{ -2209, 10, -3 },
{ -3709, 10, -3 },
{ 16643, 10, -4 },
{ 8563, 10, -4 },
{ 13536, 10, -4 },
{ 462, 10, -4 },
{ 194, 10, -2 },
{ -1209, 10, -3 },
{ -1709, 10, -3 },
{ -2209, 10, -3 },
{ 27044, 10, -4 },
{ -2709, 10, -3 },
{ -1209, 10, -3 },
{ 21019, 10, -4 },
{ 3043, 10, -4 },
{ 10712, 10, -4 },
{ -3929, 10, -4 },
{ 24534, 10, -4 },
{ 23715, 10, -4 },
{ 30759, 10, -4 },
{ 13955, 10, -4 },
{ -1709, 10, -3 },
{ 32178, 10, -4 },
{ 31359, 10, -4 },
{ 7421, 10, -4 },
{ -899, 10, -3 },
{ -4019, 10, -3 },
{ -4019, 10, -3 },
{ 22514, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
wedge-down,
wedge-up,
wedge-up,
aromatic,
aromatic
},
aid1 {
13,
13,
14,
14,
15,
15,
16,
16,
18,
19,
20,
21,
23,
25
},
aid2 {
23,
24,
24,
25,
23,
28,
27,
28,
5,
6,
22,
13,
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 { 65, 10, 1 }
},
{
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 13
},
{
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 6
},
{
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 '00000371E073BC230000000000000000000000000001624000002C00
0000000000005801F800001E0810082000081CE1970605F0BF4C1710A0410661648080802D1110
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 "sodium;[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy
-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]methyl-hydroxy-phosphinate"
},
{
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;[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy
-2-oxolanyl]methoxy-hydroxyphosphoryl]methyl-hydroxyphosphinate"
},
{
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;[[(2R,3S,4R,5R)-5-(6-am
inopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methyl-hydro
xyphosphinate"
},
{
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;[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy
oxolan-2-yl]methoxy-hydroxyphosphoryl]methyl-hydroxyphosphinate"
},
{
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;[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxida
nyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]methyl-oxidanyl-phosphinate"
},
{
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;[[(2R,3S,4R,5R)-5-adenin-9-yl-3,4-dihydroxy-tetrahy
drofuran-2-yl]methoxy-hydroxy-phosphoryl]methyl-hydroxy-phosphinate"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C11H17N5O9P2.Na/c12-9-6-10(14-2-13-9)16(3-15-6)11
-8(18)7(17)5(25-11)1-24-27(22,23)4-26(19,20)21;/h2-3,5,7-8,11,17-18H,1,4H2,(H,
22,23)(H2,12,13,14)(H2,19,20,21);/q;+1/p-1/t5-,7-,8-,11-;/m1./s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "RFGZKSPLJPHQMI-YCSZXMBFSA-M"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "447.03209538"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C11H16N5NaO9P2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "447.21"
},
{
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)(CP(=O)(O)[O-])O)O
)O)N.[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)
(CP(=O)(O)[O-])O)O)O)N.[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 { 226, 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 "447.03209538"
}
},
count {
heavy-atom 28,
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
}
}
}