PC-Compounds ::= {
{
id {
id cid 445404
},
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
},
element {
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 6,
value 1
}
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
4,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
10,
10,
10,
11,
11,
12,
12,
13,
13,
14,
14,
15,
16,
16,
17,
18,
20,
20,
20
},
aid2 {
11,
14,
12,
29,
13,
30,
16,
35,
19,
11,
15,
17,
17,
18,
20,
15,
21,
31,
19,
21,
21,
36,
37,
12,
22,
13,
23,
14,
24,
16,
25,
18,
26,
27,
28,
19,
32,
33,
34
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 11,
above 1,
top 6,
bottom 12,
below 22,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 2,
top 11,
bottom 13,
below 23,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 3,
top 12,
bottom 14,
below 24,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 1,
top 13,
bottom 16,
below 25,
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
},
conformers {
{
x {
{ 73435, 10, -4 },
{ 48055, 10, -4 },
{ 60873, 10, -4 },
{ 90681, 10, -4 },
{ 4269, 10, -3 },
{ 60812, 10, -4 },
{ 60812, 10, -4 },
{ 4269, 10, -3 },
{ 3403, 10, -3 },
{ 25369, 10, -4 },
{ 63919, 10, -4 },
{ 58055, 10, -4 },
{ 63947, 10, -4 },
{ 73452, 10, -4 },
{ 5135, 10, -3 },
{ 81552, 10, -4 },
{ 66648, 10, -4 },
{ 5135, 10, -3 },
{ 4269, 10, -3 },
{ 63919, 10, -4 },
{ 3403, 10, -3 },
{ 57794, 10, -4 },
{ 5525, 10, -3 },
{ 57825, 10, -4 },
{ 78972, 10, -4 },
{ 85028, 10, -4 },
{ 771, 10, -2 },
{ 72848, 10, -4 },
{ 44964, 10, -4 },
{ 6503, 10, -3 },
{ 4269, 10, -3 },
{ 58026, 10, -4 },
{ 65845, 10, -4 },
{ 69812, 10, -4 },
{ 95703, 10, -4 },
{ 2, 10, 0 },
{ 25369, 10, -4 }
},
y {
{ 6702, 10, -4 },
{ 11746, 10, -4 },
{ 29324, 10, -4 },
{ 18482, 10, -4 },
{ -33924, 10, -4 },
{ -5877, 10, -4 },
{ -21972, 10, -4 },
{ -3925, 10, -4 },
{ -18924, 10, -4 },
{ -3925, 10, -4 },
{ 3628, 10, -4 },
{ 11728, 10, -4 },
{ 19808, 10, -4 },
{ 16702, 10, -4 },
{ -8925, 10, -4 },
{ 22566, 10, -4 },
{ -13924, 10, -4 },
{ -18924, 10, -4 },
{ -23925, 10, -4 },
{ -31477, 10, -4 },
{ -8925, 10, -4 },
{ 2669, 10, -4 },
{ 17257, 10, -4 },
{ 20789, 10, -4 },
{ 13877, 10, -4 },
{ 277, 10, -2 },
{ 2688, 10, -3 },
{ -13924, 10, -4 },
{ 1712, 10, -3 },
{ 33924, 10, -4 },
{ 2275, 10, -4 },
{ -33403, 10, -4 },
{ -3737, 10, -3 },
{ -29551, 10, -4 },
{ 22118, 10, -4 },
{ -7025, 10, -4 },
{ 2275, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
wedge-down,
wedge-down,
wedge-up,
aromatic,
aromatic
},
aid1 {
6,
6,
7,
7,
8,
8,
9,
9,
11,
12,
13,
14,
15,
18
},
aid2 {
15,
17,
17,
18,
15,
21,
19,
21,
6,
2,
3,
16,
18,
19
}
}
}
}
}
},
charge 1,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2011.04.04"
},
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 { 474, 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 5
},
{
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 2
},
{
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 '00000371E073B8000000000000000000000000000001624000002000
00000000000040018000001E0010080000081CE1960607B017CC1600A8010771740080802D1710
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 "2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)te
trahydrofuran-2-yl]-7-methyl-3H-purin-9-ium-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 "2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2
-oxolanyl]-7-methyl-3H-purin-9-ium-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 "2-amino-9-[(2R,3R,4S,5R)-3,4-d
ihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-methyl-3H-purin-9-ium-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 "2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)ox
olan-2-yl]-7-methyl-3H-purin-9-ium-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 "2-azanyl-9-[(2R,3R,4S,5R)-5-(hydroxymethyl)-3,4-bis(oxidan
yl)oxolan-2-yl]-7-methyl-3H-purin-9-ium-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 "2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methylol-tetrahyd
rofuran-2-yl]-7-methyl-3H-purin-9-ium-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/C11H15N5O5/c1-15-3-16(8-5(15)9(20)14-11(12)13-8)1
0-7(19)6(18)4(2-17)21-10/h3-4,6-7,10,17-19H,2H2,1H3,(H2-,12,13,14,20)/p+1/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 "OGHAROSJZRTIOK-KQYNXXCUSA-O"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { -26, 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 "298.11514363"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C11H16N5O5+"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "298.28"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CN1C=[N+](C2=C1C(=O)N=C(N2)N)C3C(C(C(O3)CO)O)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CN1C=[N+](C2=C1C(=O)N=C(N2)N)[C@H]3[C@@H]([C@@H]([C@H](O3)
CO)O)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 { 146, 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 "298.11514363"
}
},
count {
heavy-atom 21,
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
}
}
}