PC-Compounds ::= {
{
id {
id cid 70633554
},
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
},
element {
si,
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,
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,
1,
1,
2,
3,
3,
4,
4,
5,
5,
6,
6,
6,
7,
7,
8,
8,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
13,
13,
14,
15,
15,
15,
16,
16,
16,
17,
17,
18,
18,
18,
19,
19,
19,
20,
20,
20,
21,
21,
21,
22,
22,
22,
23,
24,
25,
27
},
aid2 {
2,
15,
16,
18,
17,
11,
14,
12,
51,
13,
52,
14,
23,
24,
24,
25,
23,
27,
26,
27,
26,
55,
56,
12,
17,
28,
13,
29,
14,
30,
31,
19,
20,
32,
21,
22,
33,
34,
35,
36,
37,
38,
39,
40,
41,
42,
43,
44,
45,
46,
47,
48,
49,
50,
25,
53,
26,
54
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single
}
},
stereo {
tetrahedral {
center 11,
above 3,
top 12,
bottom 17,
below 28,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 4,
top 13,
bottom 11,
below 29,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 5,
top 12,
bottom 14,
below 30,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 3,
top 6,
bottom 13,
below 31,
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,
47,
48,
49,
50,
51,
52,
53,
54,
55,
56
},
conformers {
{
x {
{ 84752, 10, -4 },
{ 76651, 10, -4 },
{ 59405, 10, -4 },
{ 46844, 10, -4 },
{ 34026, 10, -4 },
{ 46783, 10, -4 },
{ 46783, 10, -4 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 2866, 10, -3 },
{ 59422, 10, -4 },
{ 49917, 10, -4 },
{ 44026, 10, -4 },
{ 49889, 10, -4 },
{ 92852, 10, -4 },
{ 90615, 10, -4 },
{ 67523, 10, -4 },
{ 78888, 10, -4 },
{ 10198, 10, -3 },
{ 91824, 10, -4 },
{ 86532, 10, -4 },
{ 100562, 10, -4 },
{ 3732, 10, -3 },
{ 52619, 10, -4 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 64942, 10, -4 },
{ 54309, 10, -4 },
{ 4122, 10, -3 },
{ 54266, 10, -4 },
{ 97874, 10, -4 },
{ 84448, 10, -4 },
{ 70999, 10, -4 },
{ 6307, 10, -3 },
{ 8391, 10, -3 },
{ 75252, 10, -4 },
{ 73866, 10, -4 },
{ 99449, 10, -4 },
{ 10764, 10, -3 },
{ 104512, 10, -4 },
{ 97991, 10, -4 },
{ 91186, 10, -4 },
{ 85657, 10, -4 },
{ 80873, 10, -4 },
{ 84001, 10, -4 },
{ 92192, 10, -4 },
{ 1012, 10, -2 },
{ 10673, 10, -3 },
{ 99925, 10, -4 },
{ 51, 10, -1 },
{ 30935, 10, -4 },
{ 58819, 10, -4 },
{ 14631, 10, -4 },
{ 23291, 10, -4 },
{ 3403, 10, -3 }
},
y {
{ 2278, 10, -3 },
{ 16916, 10, -4 },
{ 5135, 10, -4 },
{ 27758, 10, -4 },
{ 10179, 10, -4 },
{ -7443, 10, -4 },
{ -23538, 10, -4 },
{ -5491, 10, -4 },
{ -20491, 10, -4 },
{ -35491, 10, -4 },
{ 15135, 10, -4 },
{ 18242, 10, -4 },
{ 10162, 10, -4 },
{ 2062, 10, -4 },
{ 28644, 10, -4 },
{ 1468, 10, -3 },
{ 20999, 10, -4 },
{ 3088, 10, -3 },
{ 24561, 10, -4 },
{ 38591, 10, -4 },
{ 5551, 10, -4 },
{ 15708, 10, -4 },
{ -10491, 10, -4 },
{ -15491, 10, -4 },
{ -20491, 10, -4 },
{ -25491, 10, -4 },
{ -10491, 10, -4 },
{ 12311, 10, -4 },
{ 22618, 10, -4 },
{ 15691, 10, -4 },
{ -233, 10, -3 },
{ 32279, 10, -4 },
{ 14042, 10, -4 },
{ 26133, 10, -4 },
{ 25314, 10, -4 },
{ 34516, 10, -4 },
{ 35902, 10, -4 },
{ 27245, 10, -4 },
{ 18901, 10, -4 },
{ 22029, 10, -4 },
{ 3022, 10, -3 },
{ 39228, 10, -4 },
{ 44758, 10, -4 },
{ 37953, 10, -4 },
{ 8083, 10, -4 },
{ -108, 10, -4 },
{ 302, 10, -3 },
{ 9541, 10, -4 },
{ 16345, 10, -4 },
{ 21875, 10, -4 },
{ 32358, 10, -4 },
{ 15554, 10, -4 },
{ -15491, 10, -4 },
{ -7391, 10, -4 },
{ -38591, 10, -4 },
{ -38591, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
wedge-down,
wedge-up,
wedge-up,
aromatic,
aromatic
},
aid1 {
6,
6,
7,
7,
8,
8,
9,
9,
11,
12,
13,
14,
23,
25
},
aid2 {
23,
24,
24,
25,
23,
27,
26,
27,
17,
4,
5,
6,
25,
26
}
}
}
}
}
},
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 { 506, 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 3
},
{
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 '00000371E07BB8080000000000000000000000000001624000002C00
0000000000005801F800001E1010084000081CE1B70647F0BF4C1601A0010661640080802D1110
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,3S,4S,5R)-2-(6-aminopurin-9-yl)-5-[[diisopropyl(methyl
)silyl]oxymethyl]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,4S,5R)-2-(6-aminopurin-9-yl)-5-[[methyl-di(propan-2
-yl)silyl]oxymethyl]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,4S,5R)-2-(6-aminopurin-
9-yl)-5-[[methyl-di(propan-2-yl)silyl]oxymethyl]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,4S,5R)-2-(6-aminopurin-9-yl)-5-[[methyl-di(propan-2
-yl)silyl]oxymethyl]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,4S,5R)-2-(6-aminopurin-9-yl)-5-[[methyl-di(propan-2
-yl)silyl]oxymethyl]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,4S,5R)-2-adenin-9-yl-5-[[diisopropyl(methyl)silyl]o
xymethyl]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/C17H29N5O4Si/c1-9(2)27(5,10(3)4)25-6-11-13(23)14(
24)17(26-11)22-8-21-12-15(18)19-7-20-16(12)22/h7-11,13-14,17,23-24H,6H2,1-5H3,
(H2,18,19,20)/t11-,13-,14+,17-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "RODBOVZQKOZHKP-MBMVNNNZSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "395.19888096"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C17H29N5O4Si"
},
{
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 "CC(C)[Si](C)(C(C)C)OCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)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)[Si](C)(C(C)C)OC[C@@H]1[C@H]([C@@H]([C@@H](O1)N2C=NC3
=C(N=CN=C32)N)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 { 129, 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 "395.19888096"
}
},
count {
heavy-atom 27,
atom-chiral 4,
atom-chiral-def 4,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}