PC-Compounds ::= {
{
id {
id cid 24316
},
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
},
element {
p,
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
}
},
bonds {
aid1 {
1,
1,
1,
1,
2,
2,
3,
4,
5,
5,
6,
8,
9,
9,
9,
10,
10,
10,
11,
11,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
16,
16,
17,
18,
18,
19,
20,
21
},
aid2 {
3,
4,
6,
7,
15,
17,
14,
18,
16,
30,
33,
22,
17,
19,
20,
19,
23,
32,
20,
21,
22,
23,
23,
34,
35,
15,
16,
24,
18,
25,
17,
26,
27,
28,
29,
21,
31,
22
},
order {
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single
}
},
stereo {
tetrahedral {
center 14,
above 3,
top 16,
bottom 15,
below 24,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 2,
top 14,
bottom 18,
below 25,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 16,
above 5,
top 17,
bottom 14,
below 26,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 17,
above 2,
top 9,
bottom 16,
below 27,
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
},
conformers {
{
x {
{ 693, 10, -2 },
{ 73381, 10, -4 },
{ 61857, 10, -4 },
{ 78805, 10, -4 },
{ 48083, 10, -4 },
{ 72406, 10, -4 },
{ 62621, 10, -4 },
{ 4269, 10, -3 },
{ 60812, 10, -4 },
{ 4269, 10, -3 },
{ 60812, 10, -4 },
{ 3403, 10, -3 },
{ 25369, 10, -4 },
{ 63919, 10, -4 },
{ 73424, 10, -4 },
{ 58083, 10, -4 },
{ 63919, 10, -4 },
{ 80867, 10, -4 },
{ 5135, 10, -3 },
{ 66648, 10, -4 },
{ 5135, 10, -3 },
{ 4269, 10, -3 },
{ 3403, 10, -3 },
{ 55605, 10, -4 },
{ 81179, 10, -4 },
{ 55266, 10, -4 },
{ 57794, 10, -4 },
{ 84144, 10, -4 },
{ 8662, 10, -3 },
{ 44983, 10, -4 },
{ 72848, 10, -4 },
{ 4269, 10, -3 },
{ 78473, 10, -4 },
{ 2, 10, 0 },
{ 25369, 10, -4 }
},
y {
{ 29664, 10, -4 },
{ 153, 10, -4 },
{ 22985, 10, -4 },
{ 26557, 10, -4 },
{ 5153, 10, -4 },
{ 39169, 10, -4 },
{ 37106, 10, -4 },
{ -40447, 10, -4 },
{ -124, 10, -2 },
{ -10447, 10, -4 },
{ -28494, 10, -4 },
{ -25447, 10, -4 },
{ -10447, 10, -4 },
{ 132, 10, -2 },
{ 10093, 10, -4 },
{ 5153, 10, -4 },
{ -2895, 10, -4 },
{ 16772, 10, -4 },
{ -15447, 10, -4 },
{ -20447, 10, -4 },
{ -25447, 10, -4 },
{ -30447, 10, -4 },
{ -15447, 10, -4 },
{ 14971, 10, -4 },
{ 6613, 10, -4 },
{ -37, 10, -3 },
{ -3857, 10, -4 },
{ 11508, 10, -4 },
{ 19084, 10, -4 },
{ 10522, 10, -4 },
{ -20447, 10, -4 },
{ -4247, 10, -4 },
{ 40447, 10, -4 },
{ -13547, 10, -4 },
{ -4247, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
wedge-down,
wedge-down,
wedge-up,
aromatic,
aromatic
},
aid1 {
9,
9,
10,
10,
11,
11,
12,
12,
14,
15,
16,
17,
19,
21
},
aid2 {
19,
20,
19,
23,
20,
21,
22,
23,
24,
25,
5,
9,
21,
22
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2012.11.26"
},
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 { 616, 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 8
},
{
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 4
},
{
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 1
},
{
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 '00000371C073B8020000000000000000000000000001624000002440
00000000000048018000001E0010082000081CE1960605B017CC1710A8410771748080802D1710
A0015001A8544083580A40C8201E40800F0002D30060F030020000000000000000000000000000
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 "9-[(4aR,6R,7R,7aS)-2,7-dihydroxy-2-oxo-4a,6,7,7a-tetrahydr
o-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-3H-purin-6-one"
},
{
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 "9-[(4aR,6R,7R,7aS)-2,7-dihydroxy-2-oxo-4a,6,7,7a-tetrahydr
o-4H-furo[3,2-d][1,3,2]dioxaphosphorin-6-yl]-2-amino-3H-purin-6-one"
},
{
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 "9-[(4aR,6R,7R,7aS)-2,7-dihydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d
][1,3,2]dioxaphosphinin-6-yl]-2-amino-3H-purin-6-one"
},
{
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 "9-[(4aR,6R,7R,7aS)-2,7-dihydroxy-2-oxo-4a,6,7,7a-tetrahydr
o-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-3H-purin-6-one"
},
{
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 "9-[(4aR,6R,7R,7aS)-2,7-bis(oxidanyl)-2-oxidanylidene-4a,6,
7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-azanyl-3H-purin-6
-one"
},
{
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 "9-[(4aR,6R,7R,7aS)-2,7-dihydroxy-2-keto-4a,6,7,7a-tetrahyd
ro-4H-furo[3,2-d][1,3,2]dioxaphosphorin-6-yl]-2-amino-3H-purin-6-one"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C10H12N5O7P/c11-10-13-7-4(8(17)14-10)12-2-15(7)9-
5(16)6-3(21-9)1-20-23(18,19)22-6/h2-3,5-6,9,16H,1H2,(H,18,19)(H3,11,13,14,17)/
t3-,5-,6-,9-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "ZOOGRGPOEVQQDX-UUOKFMHZSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { -34, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "345.04743474"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C10H12N5O7P"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "345.21"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1C2C(C(C(O2)N3C=NC4=C3NC(=NC4=O)N)O)OP(=O)(O1)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C3NC(=NC4=O)N)O)OP(
=O)(O1)O"
},
{
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 { 171, 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 "345.04743474"
}
},
count {
heavy-atom 23,
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 1,
tautomers -1
}
}
}