PC-Compounds ::= {
{
id {
id cid 60079216
},
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
},
element {
o,
o,
o,
o,
n,
n,
n,
n,
n,
n,
c,
c,
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
4,
5,
5,
5,
6,
6,
7,
7,
8,
8,
8,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
13,
14,
14,
15,
15,
15,
16,
16,
17,
18,
19,
21,
22,
22,
22,
23,
23,
24,
24,
25,
26,
27,
27,
28,
28,
29,
29,
30
},
aid2 {
13,
14,
11,
39,
12,
40,
16,
42,
13,
17,
18,
18,
19,
17,
21,
20,
22,
43,
20,
21,
25,
26,
48,
12,
13,
15,
14,
31,
32,
16,
33,
34,
35,
36,
37,
38,
19,
41,
20,
44,
23,
45,
46,
24,
26,
25,
27,
28,
47,
29,
49,
30,
50,
30,
51,
52
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
double,
double,
single,
single,
single,
single,
single,
double,
single,
single
}
},
stereo {
tetrahedral {
center 11,
above 2,
top 13,
bottom 12,
below 15,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 3,
top 11,
bottom 14,
below 31,
parity any,
type tetrahedral
},
tetrahedral {
center 13,
above 1,
top 5,
bottom 11,
below 32,
parity any,
type tetrahedral
},
tetrahedral {
center 14,
above 1,
top 12,
bottom 16,
below 33,
parity any,
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
},
conformers {
{
x {
{ 68536, 10, -4 },
{ 93916, 10, -4 },
{ 92034, 10, -4 },
{ 61577, 10, -4 },
{ 71294, 10, -4 },
{ 71294, 10, -4 },
{ 53171, 10, -4 },
{ 53171, 10, -4 },
{ 44511, 10, -4 },
{ 49511, 10, -4 },
{ 83916, 10, -4 },
{ 83933, 10, -4 },
{ 744, 10, -2 },
{ 74428, 10, -4 },
{ 8699, 10, -3 },
{ 71354, 10, -4 },
{ 61831, 10, -4 },
{ 7713, 10, -3 },
{ 61831, 10, -4 },
{ 53171, 10, -4 },
{ 44511, 10, -4 },
{ 44511, 10, -4 },
{ 44511, 10, -4 },
{ 36464, 10, -4 },
{ 3957, 10, -3 },
{ 52558, 10, -4 },
{ 26678, 10, -4 },
{ 32892, 10, -4 },
{ 2, 10, 0 },
{ 23107, 10, -4 },
{ 89453, 10, -4 },
{ 68275, 10, -4 },
{ 68306, 10, -4 },
{ 8109, 10, -3 },
{ 88896, 10, -4 },
{ 9289, 10, -3 },
{ 77496, 10, -4 },
{ 71582, 10, -4 },
{ 97007, 10, -4 },
{ 91396, 10, -4 },
{ 8333, 10, -3 },
{ 59671, 10, -4 },
{ 5854, 10, -3 },
{ 39142, 10, -4 },
{ 4239, 10, -3 },
{ 38405, 10, -4 },
{ 58451, 10, -4 },
{ 53172, 10, -4 },
{ 24752, 10, -4 },
{ 34818, 10, -4 },
{ 13933, 10, -4 },
{ 18966, 10, -4 }
},
y {
{ 28923, 10, -4 },
{ 23879, 10, -4 },
{ 3976, 10, -3 },
{ 48615, 10, -4 },
{ 11317, 10, -4 },
{ -4777, 10, -4 },
{ 1327, 10, -3 },
{ -1673, 10, -3 },
{ -173, 10, -3 },
{ -47028, 10, -4 },
{ 23896, 10, -4 },
{ 33896, 10, -4 },
{ 20822, 10, -4 },
{ 37003, 10, -4 },
{ 1438, 10, -3 },
{ 46519, 10, -4 },
{ 827, 10, -3 },
{ 327, 10, -3 },
{ -173, 10, -3 },
{ -673, 10, -3 },
{ 827, 10, -3 },
{ -2173, 10, -3 },
{ -3173, 10, -3 },
{ -37566, 10, -4 },
{ -47072, 10, -4 },
{ -37566, 10, -4 },
{ -35504, 10, -4 },
{ -54514, 10, -4 },
{ -42947, 10, -4 },
{ -52452, 10, -4 },
{ 31072, 10, -4 },
{ 19863, 10, -4 },
{ 37983, 10, -4 },
{ 12474, 10, -4 },
{ 848, 10, -3 },
{ 16286, 10, -4 },
{ 47371, 10, -4 },
{ 52714, 10, -4 },
{ 18504, 10, -4 },
{ 45927, 10, -4 },
{ 327, 10, -3 },
{ 54514, 10, -4 },
{ -1983, 10, -3 },
{ 1137, 10, -3 },
{ -15904, 10, -4 },
{ -22807, 10, -4 },
{ -3564, 10, -3 },
{ -52032, 10, -4 },
{ -29611, 10, -4 },
{ -60408, 10, -4 },
{ -41668, 10, -4 },
{ -57067, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
wavy,
wavy,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
5,
5,
6,
6,
7,
7,
9,
9,
10,
10,
11,
12,
13,
14,
17,
19,
23,
23,
24,
24,
25,
27,
28,
29
},
aid2 {
17,
18,
18,
19,
17,
21,
20,
21,
25,
26,
2,
3,
5,
16,
19,
20,
24,
26,
25,
27,
28,
29,
30,
30
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2012.05.21"
},
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 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 5
},
{
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 '00000371E07BB800000000000000000000000000000162C480003C40
0000000000005801FE00001E00100800000C5CE19F063FF0FFCD9600A0033667640082802D3112
A009D9A03874988B78E2C0D9D19E64086F9002DBC827F0B0C20E80000000000200000000000000
040000000000000000'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 "(3R)-5-(hydroxymethyl)-2-[6-(1H-indol-3-ylmethylamino)puri
n-9-yl]-3-methyl-tetrahydrofuran-3,4-diol"
},
{
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 "(3R)-5-(hydroxymethyl)-2-[6-(1H-indol-3-ylmethylamino)-9-p
urinyl]-3-methyloxolane-3,4-diol"
},
{
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 "(3R)-5-(hydroxymethyl)-2-[6-(1H-indol-3-ylme
thylamino)purin-9-yl]-3-methyloxolane-3,4-diol"
},
{
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 "(3R)-5-(hydroxymethyl)-2-[6-(1H-indol-3-ylmethylamino)puri
n-9-yl]-3-methyloxolane-3,4-diol"
},
{
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 "(3R)-5-(hydroxymethyl)-2-[6-(1H-indol-3-ylmethylamino)puri
n-9-yl]-3-methyl-oxolane-3,4-diol"
},
{
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 "(3R)-2-[6-(1H-indol-3-ylmethylamino)purin-9-yl]-3-methyl-5
-methylol-tetrahydrofuran-3,4-diol"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C20H22N6O4/c1-20(29)16(28)14(8-27)30-19(20)26-10-
25-15-17(23-9-24-18(15)26)22-7-11-6-21-13-5-3-2-4-12(11)13/h2-6,9-10,14,16,19,
21,27-29H,7-8H2,1H3,(H,22,23,24)/t14?,16?,19?,20-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "BXUKZGCSDLOROX-PTSMCYBESA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 6, 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 "410.17025320"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C20H22N6O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "410.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1(C(C(OC1N2C=NC3=C(N=CN=C32)NCC4=CNC5=CC=CC=C54)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 "C[C@]1(C(C(OC1N2C=NC3=C(N=CN=C32)NCC4=CNC5=CC=CC=C54)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 { 141, 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 "410.17025320"
}
},
count {
heavy-atom 30,
atom-chiral 4,
atom-chiral-def 1,
atom-chiral-undef 3,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}