PC-Compounds ::= {
{
id {
id cid 70697553
},
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
},
element {
o,
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,
6,
6,
6,
7,
7,
8,
8,
8,
9,
9,
10,
10,
11,
11,
11,
12,
13,
13,
14,
14,
15,
15,
16,
17,
18,
20,
20,
20,
21,
21,
21,
22,
22,
23,
24,
24,
24
},
aid2 {
12,
14,
11,
31,
13,
32,
15,
36,
22,
45,
12,
16,
17,
17,
18,
19,
20,
35,
16,
23,
19,
23,
12,
13,
25,
26,
14,
27,
15,
28,
29,
30,
18,
33,
19,
21,
22,
34,
24,
37,
38,
39,
40,
41,
42,
43,
44
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
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
}
},
stereo {
tetrahedral {
center 11,
above 2,
top 12,
bottom 13,
below 25,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 1,
top 6,
bottom 11,
below 26,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 3,
top 11,
bottom 14,
below 27,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 1,
top 13,
bottom 15,
below 28,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 20,
above 8,
top 22,
bottom 21,
below 34,
parity counterclockwise,
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
},
conformers {
{
x {
{ 76726, 10, -4 },
{ 51346, 10, -4 },
{ 64164, 10, -4 },
{ 93972, 10, -4 },
{ 2866, 10, -3 },
{ 64103, 10, -4 },
{ 64103, 10, -4 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 61346, 10, -4 },
{ 6721, 10, -3 },
{ 67238, 10, -4 },
{ 76743, 10, -4 },
{ 84843, 10, -4 },
{ 54641, 10, -4 },
{ 69939, 10, -4 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 2, 10, 0 },
{ 58541, 10, -4 },
{ 61085, 10, -4 },
{ 61116, 10, -4 },
{ 82262, 10, -4 },
{ 88319, 10, -4 },
{ 80391, 10, -4 },
{ 48255, 10, -4 },
{ 68321, 10, -4 },
{ 76139, 10, -4 },
{ 3732, 10, -3 },
{ 5135, 10, -3 },
{ 98994, 10, -4 },
{ 32646, 10, -4 },
{ 24675, 10, -4 },
{ 39441, 10, -4 },
{ 43426, 10, -4 },
{ 31951, 10, -4 },
{ 169, 10, -2 },
{ 14631, 10, -4 },
{ 231, 10, -2 },
{ 2866, 10, -3 }
},
y {
{ 19802, 10, -4 },
{ 24846, 10, -4 },
{ 42424, 10, -4 },
{ 31582, 10, -4 },
{ -40824, 10, -4 },
{ 7223, 10, -4 },
{ -8872, 10, -4 },
{ -20824, 10, -4 },
{ 9175, 10, -4 },
{ -5825, 10, -4 },
{ 24828, 10, -4 },
{ 16728, 10, -4 },
{ 32908, 10, -4 },
{ 29802, 10, -4 },
{ 35666, 10, -4 },
{ 4175, 10, -4 },
{ -825, 10, -4 },
{ -5825, 10, -4 },
{ -10824, 10, -4 },
{ -25824, 10, -4 },
{ -20824, 10, -4 },
{ -35824, 10, -4 },
{ 4175, 10, -4 },
{ -25824, 10, -4 },
{ 30357, 10, -4 },
{ 15769, 10, -4 },
{ 33889, 10, -4 },
{ 26977, 10, -4 },
{ 408, 10, -2 },
{ 3998, 10, -3 },
{ 3022, 10, -3 },
{ 47024, 10, -4 },
{ -825, 10, -4 },
{ -19624, 10, -4 },
{ -23925, 10, -4 },
{ 35218, 10, -4 },
{ -16075, 10, -4 },
{ -16075, 10, -4 },
{ -41651, 10, -4 },
{ -34748, 10, -4 },
{ 7275, 10, -4 },
{ -20455, 10, -4 },
{ -28925, 10, -4 },
{ -31194, 10, -4 },
{ -47024, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
wedge-up,
wedge-down,
wedge-up,
aromatic,
aromatic,
wedge-up
},
aid1 {
6,
6,
7,
7,
9,
9,
10,
10,
11,
12,
13,
14,
16,
18,
20
},
aid2 {
16,
17,
17,
18,
16,
23,
19,
23,
2,
6,
3,
15,
18,
19,
8
}
}
}
}
}
},
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 { 419, 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 9
},
{
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 '00000371E073B8000000000000000000000000000001624000002C00
0000000000005801F800001E0010080000083CE1970607F0BFCC1600A0010661640080802D1110
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,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[[(1R)-1-(hydroxymeth
yl)propyl]amino]purin-9-yl]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,4S,5R)-2-[6-[[(2R)-1-hydroxybutan-2-yl]amino]-9-pur
inyl]-5-(hydroxymethyl)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,4S,5R)-2-[6-[[(2R)-1-hydroxybutan-2-yl]amino]purin-9-yl]-5-(hydroxymethyl)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,4S,5R)-2-[6-[[(2R)-1-hydroxybutan-2-yl]amino]purin-
9-yl]-5-(hydroxymethyl)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,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[[(2R)-1-oxidanylbuta
n-2-yl]amino]purin-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,3S,4R,5R)-2-methylol-5-[6-[[(1R)-1-methylolpropyl]amin
o]purin-9-yl]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/C14H21N5O5/c1-2-7(3-20)18-12-9-13(16-5-15-12)19(6
-17-9)14-11(23)10(22)8(4-21)24-14/h5-8,10-11,14,20-23H,2-4H2,1H3,(H,15,16,18)/
t7-,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 "DAFHZCRMJCENER-BAYCTPFLSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { -1, 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 "339.15426879"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C14H21N5O5"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "339.35"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCC(CO)NC1=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@H](CO)NC1=C2C(=NC=N1)N(C=N2)[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 "339.15426879"
}
},
count {
heavy-atom 24,
atom-chiral 5,
atom-chiral-def 5,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}