PC-Compounds ::= {
{
id {
id cid 70089300
},
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,
53,
54,
55,
56,
57
},
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,
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,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
9,
9,
10,
10,
11,
11,
12,
12,
13,
13,
14,
14,
15,
15,
16,
16,
16,
17,
18,
18,
18,
19,
19,
20,
21,
23,
23,
23,
24,
24,
24,
25,
25,
25,
26,
26,
26,
27,
28,
28,
28
},
aid2 {
11,
14,
12,
40,
13,
41,
15,
49,
19,
53,
11,
17,
21,
16,
22,
42,
20,
21,
17,
27,
22,
27,
12,
29,
13,
30,
14,
31,
15,
32,
33,
34,
18,
19,
35,
20,
23,
36,
37,
24,
38,
22,
39,
25,
43,
44,
26,
45,
46,
28,
47,
48,
50,
51,
52,
54,
55,
56,
57
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
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,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 11,
above 1,
top 6,
bottom 12,
below 29,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 2,
top 11,
bottom 13,
below 30,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 3,
top 12,
bottom 14,
below 31,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 1,
top 13,
bottom 15,
below 32,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 16,
above 7,
top 18,
bottom 19,
below 35,
parity any,
type tetrahedral
},
tetrahedral {
center 19,
above 5,
top 16,
bottom 24,
below 38,
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,
53,
54,
55,
56,
57
},
conformers {
{
x {
{ 94046, 10, -4 },
{ 68666, 10, -4 },
{ 81485, 10, -4 },
{ 111292, 10, -4 },
{ 45981, 10, -4 },
{ 81424, 10, -4 },
{ 63301, 10, -4 },
{ 81424, 10, -4 },
{ 63301, 10, -4 },
{ 54641, 10, -4 },
{ 8453, 10, -3 },
{ 78666, 10, -4 },
{ 84558, 10, -4 },
{ 94064, 10, -4 },
{ 102164, 10, -4 },
{ 54641, 10, -4 },
{ 71962, 10, -4 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 71962, 10, -4 },
{ 8726, 10, -3 },
{ 63301, 10, -4 },
{ 3732, 10, -3 },
{ 63301, 10, -4 },
{ 2866, 10, -3 },
{ 63301, 10, -4 },
{ 54641, 10, -4 },
{ 2, 10, 0 },
{ 78405, 10, -4 },
{ 75861, 10, -4 },
{ 78436, 10, -4 },
{ 99583, 10, -4 },
{ 10564, 10, -3 },
{ 97711, 10, -4 },
{ 6001, 10, -3 },
{ 49966, 10, -4 },
{ 41996, 10, -4 },
{ 54641, 10, -4 },
{ 9346, 10, -3 },
{ 65576, 10, -4 },
{ 85641, 10, -4 },
{ 68671, 10, -4 },
{ 33335, 10, -4 },
{ 41306, 10, -4 },
{ 69407, 10, -4 },
{ 65422, 10, -4 },
{ 32646, 10, -4 },
{ 24675, 10, -4 },
{ 116314, 10, -4 },
{ 57101, 10, -4 },
{ 63301, 10, -4 },
{ 69501, 10, -4 },
{ 45981, 10, -4 },
{ 49272, 10, -4 },
{ 169, 10, -2 },
{ 14631, 10, -4 },
{ 231, 10, -2 }
},
y {
{ 21702, 10, -4 },
{ 26746, 10, -4 },
{ 44324, 10, -4 },
{ 33482, 10, -4 },
{ -38924, 10, -4 },
{ 9123, 10, -4 },
{ -18924, 10, -4 },
{ -6972, 10, -4 },
{ 11076, 10, -4 },
{ -3925, 10, -4 },
{ 18628, 10, -4 },
{ 26728, 10, -4 },
{ 34808, 10, -4 },
{ 31702, 10, -4 },
{ 37566, 10, -4 },
{ -23925, 10, -4 },
{ 6075, 10, -4 },
{ -18924, 10, -4 },
{ -33924, 10, -4 },
{ -3925, 10, -4 },
{ 1075, 10, -4 },
{ -8925, 10, -4 },
{ -23925, 10, -4 },
{ -38924, 10, -4 },
{ -18924, 10, -4 },
{ -48924, 10, -4 },
{ 6075, 10, -4 },
{ -23925, 10, -4 },
{ 17669, 10, -4 },
{ 32257, 10, -4 },
{ 35789, 10, -4 },
{ 28877, 10, -4 },
{ 427, 10, -2 },
{ 4188, 10, -3 },
{ -27024, 10, -4 },
{ -14175, 10, -4 },
{ -14175, 10, -4 },
{ -40124, 10, -4 },
{ 1075, 10, -4 },
{ 3212, 10, -3 },
{ 48924, 10, -4 },
{ -22024, 10, -4 },
{ -28674, 10, -4 },
{ -28674, 10, -4 },
{ -40001, 10, -4 },
{ -33098, 10, -4 },
{ -14175, 10, -4 },
{ -14175, 10, -4 },
{ 37118, 10, -4 },
{ -48924, 10, -4 },
{ -55124, 10, -4 },
{ -48924, 10, -4 },
{ -45124, 10, -4 },
{ 9175, 10, -4 },
{ -18555, 10, -4 },
{ -27024, 10, -4 },
{ -29294, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
wedge-down,
wedge-down,
wedge-up,
wavy,
aromatic,
wavy,
aromatic
},
aid1 {
6,
6,
8,
8,
9,
9,
10,
10,
11,
12,
13,
14,
16,
17,
19,
20
},
aid2 {
17,
21,
20,
21,
17,
27,
22,
27,
6,
2,
3,
15,
18,
20,
5,
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 { 489, 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 9
},
{
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 '00000371E07BB8000000000000000000000000000001624000002C00
0000000000005801F800001E0010080000083CE1970607F0BFCC1600A0010661640080802D1110
A00150A028541083580240C8401E44080F1002D30021F0F0820000000000000000000000000000
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-[1-(1-hydroxypropyl)p
entylamino]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,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(3-hydroxyoctan-4-yla
mino)-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,3S,4R,5R)-2-(hydroxymethyl
)-5-[6-(3-hydroxyoctan-4-ylamino)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,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(3-hydroxyoctan-4-yla
mino)purin-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,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(3-oxidanyloctan-4-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,3R,4S,5R)-2-[6-[1-(1-hydroxypropyl)pentylamino]purin-9
-yl]-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/C18H29N5O5/c1-3-5-6-10(11(25)4-2)22-16-13-17(20-8
-19-16)23(9-21-13)18-15(27)14(26)12(7-24)28-18/h8-12,14-15,18,24-27H,3-7H2,1-2
H3,(H,19,20,22)/t10?,11?,12-,14-,15-,18-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "BRENYFVLCOGZKM-DRHYSLRSSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 17, 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 "395.21686904"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C18H29N5O5"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "395.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCCCC(C(CC)O)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 "CCCCC(C(CC)O)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 "395.21686904"
}
},
count {
heavy-atom 28,
atom-chiral 6,
atom-chiral-def 4,
atom-chiral-undef 2,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}