PC-Compounds ::= {
{
id {
id cid 71267680
},
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 {
o,
o,
o,
o,
n,
n,
n,
n,
n,
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
}
},
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,
12,
12,
13,
13,
14,
14,
15,
16,
17,
19,
19,
19,
20,
20,
20,
21,
22,
22,
22,
23,
23,
23
},
aid2 {
11,
13,
10,
30,
12,
31,
14,
33,
11,
15,
16,
16,
17,
15,
21,
18,
19,
37,
18,
21,
11,
12,
24,
25,
13,
26,
14,
27,
28,
29,
17,
32,
18,
20,
34,
35,
22,
23,
36,
38,
39,
40,
41,
42,
43,
44
},
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,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 10,
above 2,
top 11,
bottom 12,
below 24,
parity any,
type tetrahedral
},
tetrahedral {
center 11,
above 1,
top 5,
bottom 10,
below 25,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 3,
top 13,
bottom 10,
below 26,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 1,
top 12,
bottom 14,
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,
36,
37,
38,
39,
40,
41,
42,
43,
44
},
conformers {
{
x {
{ 68066, 10, -4 },
{ 42686, 10, -4 },
{ 55504, 10, -4 },
{ 85312, 10, -4 },
{ 55443, 10, -4 },
{ 55443, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 52686, 10, -4 },
{ 5855, 10, -3 },
{ 58578, 10, -4 },
{ 68083, 10, -4 },
{ 76183, 10, -4 },
{ 45981, 10, -4 },
{ 61279, 10, -4 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 3732, 10, -3 },
{ 49861, 10, -4 },
{ 62926, 10, -4 },
{ 52456, 10, -4 },
{ 73602, 10, -4 },
{ 79659, 10, -4 },
{ 71731, 10, -4 },
{ 39595, 10, -4 },
{ 5966, 10, -3 },
{ 67479, 10, -4 },
{ 90334, 10, -4 },
{ 2654, 10, -3 },
{ 22554, 10, -4 },
{ 2866, 10, -3 },
{ 4269, 10, -3 },
{ 23291, 10, -4 },
{ 169, 10, -2 },
{ 14631, 10, -4 },
{ 231, 10, -2 },
{ 3422, 10, -3 },
{ 4269, 10, -3 },
{ 4042, 10, -3 }
},
y {
{ 16702, 10, -4 },
{ 21746, 10, -4 },
{ 39324, 10, -4 },
{ 28482, 10, -4 },
{ 4123, 10, -4 },
{ -11972, 10, -4 },
{ 6075, 10, -4 },
{ -23925, 10, -4 },
{ -8925, 10, -4 },
{ 21728, 10, -4 },
{ 13628, 10, -4 },
{ 29808, 10, -4 },
{ 26702, 10, -4 },
{ 32566, 10, -4 },
{ 1075, 10, -4 },
{ -3925, 10, -4 },
{ -8925, 10, -4 },
{ -13924, 10, -4 },
{ -28925, 10, -4 },
{ -38924, 10, -4 },
{ 1075, 10, -4 },
{ -43924, 10, -4 },
{ -43924, 10, -4 },
{ 16209, 10, -4 },
{ 9236, 10, -4 },
{ 30789, 10, -4 },
{ 23877, 10, -4 },
{ 377, 10, -2 },
{ 3688, 10, -3 },
{ 2712, 10, -3 },
{ 43924, 10, -4 },
{ -3925, 10, -4 },
{ 32118, 10, -4 },
{ -23098, 10, -4 },
{ -30001, 10, -4 },
{ -45124, 10, -4 },
{ -27024, 10, -4 },
{ 4175, 10, -4 },
{ -38555, 10, -4 },
{ -47024, 10, -4 },
{ -49294, 10, -4 },
{ -49294, 10, -4 },
{ -47024, 10, -4 },
{ -38555, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wavy,
wedge-up,
wedge-up,
wedge-up,
aromatic,
aromatic
},
aid1 {
5,
5,
6,
6,
7,
7,
9,
9,
10,
11,
12,
13,
15,
17
},
aid2 {
15,
16,
16,
17,
15,
21,
18,
21,
2,
5,
3,
14,
17,
18
}
}
}
}
}
},
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 { 401, 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 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 '00000371E073B8000000000000000000000000000001624000002C00
0000000000005801F800001E00100800000D1CE1970607F0BFCC1600A0010661640080802D1110
A00150A028541083580240C8401E44080F1002D30020F030020000000000000000000000000000
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 "(2R,3R,5R)-2-(hydroxymethyl)-5-[6-(isobutylamino)purin-9-y
l]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 "(2R,3R,5R)-2-(hydroxymethyl)-5-[6-(2-methylpropylamino)-9-
purinyl]oxolane-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 "(2R,3R,5R)-2-(hydroxymethyl)-5-[6-(2-
methylpropylamino)purin-9-yl]oxolane-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 "(2R,3R,5R)-2-(hydroxymethyl)-5-[6-(2-methylpropylamino)pur
in-9-yl]oxolane-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 "(2R,3R,5R)-2-(hydroxymethyl)-5-[6-(2-methylpropylamino)pur
in-9-yl]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 "(2R,4R,5R)-2-[6-(isobutylamino)purin-9-yl]-5-methylol-tetr
ahydrofuran-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/C14H21N5O4/c1-7(2)3-15-12-9-13(17-5-16-12)19(6-18
-9)14-11(22)10(21)8(4-20)23-14/h5-8,10-11,14,20-22H,3-4H2,1-2H3,(H,15,16,17)/t
8-,10+,11?,14-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "HWGBXKPHIGGCNS-XNZUMOJTSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 9, 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 "323.15935417"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C14H21N5O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "323.35"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(C)CNC1=C2C(=NC=N1)N(C=N2)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 "CC(C)CNC1=C2C(=NC=N1)N(C=N2)[C@H]3C([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 { 126, 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 "323.15935417"
}
},
count {
heavy-atom 23,
atom-chiral 4,
atom-chiral-def 3,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}