PC-Compounds ::= {
{
id {
id cid 70332318
},
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,
58,
59,
60,
61
},
element {
p,
o,
o,
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,
h
}
},
bonds {
aid1 {
1,
1,
1,
1,
2,
2,
3,
4,
4,
5,
5,
6,
7,
9,
9,
9,
10,
10,
11,
11,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
16,
16,
17,
18,
18,
19,
19,
19,
20,
21,
22,
23,
23,
23,
24,
24,
24,
25,
25,
25,
26,
26,
26,
28,
28,
28,
29,
29,
29,
30,
30,
30,
31
},
aid2 {
3,
6,
7,
8,
15,
17,
14,
16,
38,
18,
19,
23,
49,
17,
20,
21,
21,
22,
20,
31,
27,
31,
27,
60,
61,
15,
16,
32,
18,
33,
17,
34,
35,
36,
37,
24,
25,
26,
22,
39,
27,
28,
29,
30,
40,
41,
42,
43,
44,
45,
46,
47,
48,
50,
51,
52,
53,
54,
55,
56,
57,
58,
59
},
order {
single,
single,
single,
double,
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,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 14,
above 3,
top 15,
bottom 16,
below 32,
parity any,
type tetrahedral
},
tetrahedral {
center 15,
above 2,
top 14,
bottom 18,
below 33,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 16,
above 4,
top 14,
bottom 17,
below 34,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 17,
above 2,
top 9,
bottom 16,
below 35,
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,
57,
58,
59,
60,
61
},
conformers {
{
x {
{ 53548, 10, -4 },
{ 59405, 10, -4 },
{ 46844, 10, -4 },
{ 34026, 10, -4 },
{ 76651, 10, -4 },
{ 60252, 10, -4 },
{ 46128, 10, -4 },
{ 60968, 10, -4 },
{ 46783, 10, -4 },
{ 46783, 10, -4 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 2866, 10, -3 },
{ 49917, 10, -4 },
{ 59422, 10, -4 },
{ 44026, 10, -4 },
{ 49889, 10, -4 },
{ 67523, 10, -4 },
{ 84752, 10, -4 },
{ 3732, 10, -3 },
{ 52619, 10, -4 },
{ 3732, 10, -3 },
{ 57178, 10, -4 },
{ 92852, 10, -4 },
{ 90615, 10, -4 },
{ 78888, 10, -4 },
{ 2866, 10, -3 },
{ 54104, 10, -4 },
{ 66694, 10, -4 },
{ 47662, 10, -4 },
{ 2, 10, 0 },
{ 54309, 10, -4 },
{ 64942, 10, -4 },
{ 4122, 10, -3 },
{ 54266, 10, -4 },
{ 70999, 10, -4 },
{ 6307, 10, -3 },
{ 30935, 10, -4 },
{ 58819, 10, -4 },
{ 96488, 10, -4 },
{ 97874, 10, -4 },
{ 89216, 10, -4 },
{ 85593, 10, -4 },
{ 94251, 10, -4 },
{ 95638, 10, -4 },
{ 8391, 10, -3 },
{ 75252, 10, -4 },
{ 73866, 10, -4 },
{ 40228, 10, -4 },
{ 60004, 10, -4 },
{ 52199, 10, -4 },
{ 48205, 10, -4 },
{ 686, 10, -2 },
{ 72594, 10, -4 },
{ 64788, 10, -4 },
{ 45757, 10, -4 },
{ 41762, 10, -4 },
{ 49568, 10, -4 },
{ 14631, 10, -4 },
{ 23291, 10, -4 },
{ 3403, 10, -3 }
},
y {
{ 23658, 10, -4 },
{ -6384, 10, -4 },
{ 16239, 10, -4 },
{ -134, 10, -3 },
{ 5397, 10, -4 },
{ 31078, 10, -4 },
{ 30363, 10, -4 },
{ 16954, 10, -4 },
{ -18963, 10, -4 },
{ -35057, 10, -4 },
{ -1701, 10, -3 },
{ -3201, 10, -3 },
{ -4701, 10, -3 },
{ 6723, 10, -4 },
{ 3616, 10, -4 },
{ -1357, 10, -4 },
{ -9458, 10, -4 },
{ 948, 10, -3 },
{ 11261, 10, -4 },
{ -2201, 10, -3 },
{ -2701, 10, -3 },
{ -3201, 10, -3 },
{ 40594, 10, -4 },
{ 17124, 10, -4 },
{ 316, 10, -3 },
{ 19361, 10, -4 },
{ -3701, 10, -3 },
{ 5011, 10, -3 },
{ 43668, 10, -4 },
{ 3752, 10, -3 },
{ -2201, 10, -3 },
{ 11099, 10, -4 },
{ 792, 10, -4 },
{ 4172, 10, -4 },
{ -13849, 10, -4 },
{ 14614, 10, -4 },
{ 13794, 10, -4 },
{ 4035, 10, -4 },
{ -2701, 10, -3 },
{ 12102, 10, -4 },
{ 2076, 10, -3 },
{ 22147, 10, -4 },
{ -475, 10, -4 },
{ -1862, 10, -4 },
{ 6796, 10, -4 },
{ 22997, 10, -4 },
{ 24383, 10, -4 },
{ 15725, 10, -4 },
{ 28457, 10, -4 },
{ 52016, 10, -4 },
{ 5601, 10, -3 },
{ 48204, 10, -4 },
{ 37768, 10, -4 },
{ 45574, 10, -4 },
{ 49568, 10, -4 },
{ 4342, 10, -3 },
{ 35615, 10, -4 },
{ 31621, 10, -4 },
{ -1891, 10, -3 },
{ -5011, 10, -3 },
{ -5011, 10, -3 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wavy,
wedge-up,
wedge-up,
wedge-up,
aromatic,
aromatic
},
aid1 {
9,
9,
10,
10,
11,
11,
12,
12,
14,
15,
16,
17,
20,
22
},
aid2 {
20,
21,
21,
22,
20,
31,
27,
31,
3,
18,
4,
9,
22,
27
}
}
}
}
}
},
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 { 673, 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 11
},
{
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 8
},
{
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 '00000371E07BB8020000000000000000000000000001624000002C00
0000000000005801F800001E00100820000C5CE1970607F0BF4C1710A0410661648080802D1110
A001502028541083580240C8401E44080F0002D30020F0300A0000000000000000000000000000
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,4S,5R)-5-(6-aminopurin-9-yl)-2-(tert-butoxymethyl)-4-
hydroxy-tetrahydrofuran-3-yl] tert-butyl hydrogen phosphate"
},
{
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,4S,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[(2-methylpr
opan-2-yl)oxymethyl]-3-oxolanyl] tert-butyl hydrogen phosphate"
},
{
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,4S,5R)-5-(6-aminopurin-9-yl)-4-h
ydroxy-2-[(2-methylpropan-2-yl)oxymethyl]oxolan-3-yl] tert-butyl
hydrogen phosphate"
},
{
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,4S,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[(2-methylpr
opan-2-yl)oxymethyl]oxolan-3-yl] tert-butyl hydrogen phosphate"
},
{
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,4S,5R)-5-(6-aminopurin-9-yl)-2-[(2-methylpropan-2-yl)
oxymethyl]-4-oxidanyl-oxolan-3-yl] tert-butyl hydrogen phosphate"
},
{
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,4S,5R)-5-adenin-9-yl-2-(tert-butoxymethyl)-4-hydroxy-
tetrahydrofuran-3-yl] tert-butyl hydrogen phosphate"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C18H30N5O7P/c1-17(2,3)27-7-10-13(29-31(25,26)30-1
8(4,5)6)12(24)16(28-10)23-9-22-11-14(19)20-8-21-15(11)23/h8-10,12-13,16,24H,7H
2,1-6H3,(H,25,26)(H2,19,20,21)/t10-,12+,13?,16-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "DMGYVTXJKZKFNL-QEFZCKDJSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { -5, 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 "459.18828531"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C18H30N5O7P"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "459.4"
},
{
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)(C)OCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)OC(C)
(C)C"
},
{
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)(C)OC[C@@H]1C([C@@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O
)OP(=O)(O)OC(C)(C)C"
},
{
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 { 164, 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 "459.18828531"
}
},
count {
heavy-atom 31,
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
}
}
}