PC-Compounds ::= {
{
id {
id cid 71268055
},
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
},
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,
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,
14,
15,
15,
16,
16,
16,
17,
17,
17,
18,
18,
19,
20,
22,
22,
23,
23,
24,
25
},
aid2 {
11,
15,
12,
42,
13,
43,
22,
45,
23,
46,
14,
17,
19,
11,
20,
24,
21,
24,
19,
25,
20,
25,
12,
26,
13,
27,
15,
28,
16,
23,
29,
22,
30,
18,
31,
32,
18,
33,
34,
35,
36,
21,
21,
37,
38,
39,
40,
41,
44
},
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,
single,
double,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 11,
above 1,
top 7,
bottom 12,
below 26,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 2,
top 11,
bottom 13,
below 27,
parity any,
type tetrahedral
},
tetrahedral {
center 13,
above 3,
top 15,
bottom 12,
below 28,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 6,
top 23,
bottom 16,
below 29,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 1,
top 13,
bottom 22,
below 30,
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,
45,
46
},
conformers {
{
x {
{ 59405, 10, -4 },
{ 34026, 10, -4 },
{ 46844, 10, -4 },
{ 76651, 10, -4 },
{ 53692, 10, -4 },
{ 2866, 10, -3 },
{ 46783, 10, -4 },
{ 46783, 10, -4 },
{ 2, 10, 0 },
{ 2866, 10, -3 },
{ 49889, 10, -4 },
{ 44026, 10, -4 },
{ 49917, 10, -4 },
{ 3675, 10, -3 },
{ 59422, 10, -4 },
{ 3366, 10, -3 },
{ 2057, 10, -3 },
{ 2366, 10, -3 },
{ 2866, 10, -3 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 67523, 10, -4 },
{ 46261, 10, -4 },
{ 52619, 10, -4 },
{ 2, 10, 0 },
{ 54266, 10, -4 },
{ 4122, 10, -3 },
{ 54309, 10, -4 },
{ 3772, 10, -3 },
{ 64942, 10, -4 },
{ 39725, 10, -4 },
{ 33012, 10, -4 },
{ 14906, 10, -4 },
{ 1747, 10, -3 },
{ 24308, 10, -4 },
{ 17596, 10, -4 },
{ 6307, 10, -3 },
{ 70999, 10, -4 },
{ 4335, 10, -3 },
{ 51147, 10, -4 },
{ 58819, 10, -4 },
{ 30935, 10, -4 },
{ 51, 10, -1 },
{ 14631, 10, -4 },
{ 81674, 10, -4 },
{ 59589, 10, -4 }
},
y {
{ -14396, 10, -4 },
{ -1944, 10, -3 },
{ -37018, 10, -4 },
{ -26177, 10, -4 },
{ 35709, 10, -4 },
{ 2623, 10, -3 },
{ -1817, 10, -4 },
{ 14278, 10, -4 },
{ 1123, 10, -3 },
{ -377, 10, -3 },
{ -11322, 10, -4 },
{ -19422, 10, -4 },
{ -27502, 10, -4 },
{ 32108, 10, -4 },
{ -24396, 10, -4 },
{ 41619, 10, -4 },
{ 32108, 10, -4 },
{ 41619, 10, -4 },
{ 1623, 10, -3 },
{ 123, 10, -3 },
{ 1123, 10, -3 },
{ -3026, 10, -3 },
{ 29018, 10, -4 },
{ 623, 10, -3 },
{ 123, 10, -3 },
{ -6931, 10, -4 },
{ -24952, 10, -4 },
{ -31879, 10, -4 },
{ 25984, 10, -4 },
{ -21572, 10, -4 },
{ 42908, 10, -4 },
{ 47785, 10, -4 },
{ 3463, 10, -3 },
{ 26739, 10, -4 },
{ 47785, 10, -4 },
{ 42908, 10, -4 },
{ -34574, 10, -4 },
{ -35394, 10, -4 },
{ 23544, 10, -4 },
{ 25201, 10, -4 },
{ 623, 10, -3 },
{ -24815, 10, -4 },
{ -41619, 10, -4 },
{ -187, 10, -3 },
{ -29812, 10, -4 },
{ 33793, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
wavy,
wedge-down,
wedge-down,
wedge-down,
aromatic,
aromatic
},
aid1 {
7,
7,
8,
8,
9,
9,
10,
10,
11,
12,
13,
14,
15,
19,
20
},
aid2 {
20,
24,
21,
24,
19,
25,
20,
25,
7,
2,
3,
23,
22,
21,
21
}
}
}
}
}
},
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 { 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 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 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 4
},
{
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 '00000371E073B800000000000000000000000000000162C480002C00
0000000000005801F800001E0000080000083CE1970605F0BF0C1600A0010661640080802D1110
A001502028541083580240C8401E44080F0002D30020F030020000000000000000000000000000
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-[(2R)-2-(hydroxymethyl)p
yrrolidin-1-yl]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,5R)-2-(hydroxymethyl)-5-[6-[(2R)-2-(hydroxymethyl)-
1-pyrrolidinyl]-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
R)-2-(hydroxymethyl)pyrrolidin-1-yl]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-[(2R)-2-(hydroxymethyl)p
yrrolidin-1-yl]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,3R,5R)-2-(hydroxymethyl)-5-[6-[(2R)-2-(hydroxymethyl)p
yrrolidin-1-yl]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,5R)-2-methylol-5-[6-[(2R)-2-methylolpyrrolidino]pur
in-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/C15H21N5O5/c21-4-8-2-1-3-19(8)13-10-14(17-6-16-13
)20(7-18-10)15-12(24)11(23)9(5-22)25-15/h6-9,11-12,15,21-24H,1-5H2/t8-,9-,11+,
12?,15-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "PFEYJMZLFBLZQX-ABMFPIFHSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { -4, 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 "351.15426879"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C15H21N5O5"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "351.36"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1CC(N(C1)C2=NC=NC3=C2N=CN3C4C(C(C(O4)CO)O)O)CO"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1C[C@@H](N(C1)C2=NC=NC3=C2N=CN3[C@H]4C([C@H]([C@H](O4)CO)
O)O)CO"
},
{
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 { 137, 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 "351.15426879"
}
},
count {
heavy-atom 25,
atom-chiral 5,
atom-chiral-def 4,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}