PC-Compounds ::= {
{
id {
id cid 71046394
},
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,
62,
63,
64,
65,
66,
67,
68,
69,
70,
71,
72,
73,
74,
75,
76
},
element {
s,
p,
p,
p,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
n,
n,
n,
n,
n,
n,
n,
n,
n,
n,
c,
c,
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
}
},
bonds {
aid1 {
1,
2,
2,
2,
2,
3,
3,
3,
3,
4,
4,
4,
5,
5,
6,
6,
7,
7,
8,
8,
9,
9,
10,
10,
11,
12,
15,
16,
19,
20,
20,
20,
21,
21,
21,
22,
22,
23,
23,
24,
24,
25,
25,
26,
26,
27,
27,
28,
28,
28,
29,
29,
29,
30,
30,
30,
31,
31,
32,
32,
32,
33,
33,
34,
35,
35,
36,
37,
37,
38,
38,
39,
39,
40,
41,
42,
43,
44,
45,
48,
49
},
aid2 {
4,
11,
13,
15,
17,
12,
14,
16,
18,
13,
14,
19,
34,
35,
36,
37,
30,
62,
31,
63,
32,
64,
33,
65,
38,
39,
70,
71,
76,
34,
40,
42,
36,
41,
43,
42,
44,
43,
45,
40,
48,
41,
49,
46,
48,
47,
49,
46,
72,
73,
47,
74,
75,
31,
34,
50,
35,
51,
33,
36,
52,
37,
53,
54,
38,
55,
56,
39,
57,
58,
59,
60,
61,
44,
45,
66,
67,
46,
47,
68,
69
},
order {
double,
single,
single,
single,
double,
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,
single,
single,
single,
single,
double,
single,
double,
single,
double,
single,
double,
single,
single,
double,
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,
double,
double,
single,
single
}
},
stereo {
tetrahedral {
center 30,
above 7,
top 31,
bottom 34,
below 50,
parity any,
type tetrahedral
},
tetrahedral {
center 31,
above 8,
top 30,
bottom 35,
below 51,
parity any,
type tetrahedral
},
tetrahedral {
center 32,
above 9,
top 33,
bottom 36,
below 52,
parity any,
type tetrahedral
},
tetrahedral {
center 33,
above 10,
top 32,
bottom 37,
below 53,
parity any,
type tetrahedral
},
tetrahedral {
center 34,
above 5,
top 20,
bottom 30,
below 54,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 35,
above 5,
top 31,
bottom 38,
below 55,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 36,
above 6,
top 21,
bottom 32,
below 56,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 37,
above 6,
top 33,
bottom 39,
below 57,
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,
62,
63,
64,
65,
66,
67,
68,
69,
70,
71,
72,
73,
74,
75,
76
},
conformers {
{
x {
{ 97897, 10, -4 },
{ 84752, 10, -4 },
{ 119209, 10, -4 },
{ 10198, 10, -3 },
{ 59405, 10, -4 },
{ 154043, 10, -4 },
{ 34026, 10, -4 },
{ 46844, 10, -4 },
{ 157178, 10, -4 },
{ 136475, 10, -4 },
{ 76651, 10, -4 },
{ 127309, 10, -4 },
{ 92852, 10, -4 },
{ 111109, 10, -4 },
{ 90615, 10, -4 },
{ 125073, 10, -4 },
{ 78888, 10, -4 },
{ 113345, 10, -4 },
{ 106063, 10, -4 },
{ 46783, 10, -4 },
{ 169935, 10, -4 },
{ 46783, 10, -4 },
{ 185225, 10, -4 },
{ 2866, 10, -3 },
{ 17374, 10, -3 },
{ 2, 10, 0 },
{ 190694, 10, -4 },
{ 2866, 10, -3 },
{ 202239, 10, -4 },
{ 44026, 10, -4 },
{ 49917, 10, -4 },
{ 154071, 10, -4 },
{ 144555, 10, -4 },
{ 49889, 10, -4 },
{ 59422, 10, -4 },
{ 159935, 10, -4 },
{ 144538, 10, -4 },
{ 67523, 10, -4 },
{ 136438, 10, -4 },
{ 3732, 10, -3 },
{ 175785, 10, -4 },
{ 52619, 10, -4 },
{ 175757, 10, -4 },
{ 3732, 10, -3 },
{ 185285, 10, -4 },
{ 2866, 10, -3 },
{ 19274, 10, -3 },
{ 2, 10, 0 },
{ 181194, 10, -4 },
{ 41201, 10, -4 },
{ 54309, 10, -4 },
{ 149695, 10, -4 },
{ 145536, 10, -4 },
{ 54266, 10, -4 },
{ 64942, 10, -4 },
{ 162759, 10, -4 },
{ 145497, 10, -4 },
{ 70999, 10, -4 },
{ 6307, 10, -3 },
{ 132962, 10, -4 },
{ 14089, 10, -3 },
{ 30935, 10, -4 },
{ 51, 10, -1 },
{ 153037, 10, -4 },
{ 137134, 10, -4 },
{ 58819, 10, -4 },
{ 173821, 10, -4 },
{ 14631, 10, -4 },
{ 179926, 10, -4 },
{ 88084, 10, -4 },
{ 122541, 10, -4 },
{ 23291, 10, -4 },
{ 3403, 10, -3 },
{ 206861, 10, -4 },
{ 203507, 10, -4 },
{ 102428, 10, -4 }
},
y {
{ 3011, 10, -4 },
{ 10359, 10, -4 },
{ 1392, 10, -3 },
{ 12139, 10, -4 },
{ -7286, 10, -4 },
{ 18458, 10, -4 },
{ -2242, 10, -4 },
{ 15337, 10, -4 },
{ 44144, 10, -4 },
{ 37456, 10, -4 },
{ 4495, 10, -4 },
{ 19784, 10, -4 },
{ 16223, 10, -4 },
{ 8056, 10, -4 },
{ 2258, 10, -4 },
{ 582, 10, -3 },
{ 18459, 10, -4 },
{ 2202, 10, -3 },
{ 21268, 10, -4 },
{ -19865, 10, -4 },
{ 26521, 10, -4 },
{ -35959, 10, -4 },
{ 21494, 10, -4 },
{ -17912, 10, -4 },
{ 44347, 10, -4 },
{ -32912, 10, -4 },
{ 47889, 10, -4 },
{ -47912, 10, -4 },
{ 34977, 10, -4 },
{ -2259, 10, -4 },
{ 5821, 10, -4 },
{ 34638, 10, -4 },
{ 31565, 10, -4 },
{ -1036, 10, -3 },
{ 2714, 10, -4 },
{ 26538, 10, -4 },
{ 21565, 10, -4 },
{ 8578, 10, -4 },
{ 15701, 10, -4 },
{ -22912, 10, -4 },
{ 34558, 10, -4 },
{ -27912, 10, -4 },
{ 18463, 10, -4 },
{ -32912, 10, -4 },
{ 31435, 10, -4 },
{ -37912, 10, -4 },
{ 381, 10, -2 },
{ -22912, 10, -4 },
{ 51012, 10, -4 },
{ -7779, 10, -4 },
{ 10197, 10, -4 },
{ 3903, 10, -3 },
{ 37687, 10, -4 },
{ -14751, 10, -4 },
{ -11, 10, -3 },
{ 32057, 10, -4 },
{ 15439, 10, -4 },
{ 13712, 10, -4 },
{ 12893, 10, -4 },
{ 10567, 10, -4 },
{ 11386, 10, -4 },
{ 3133, 10, -4 },
{ 19937, 10, -4 },
{ 48758, 10, -4 },
{ 43621, 10, -4 },
{ -27912, 10, -4 },
{ 12573, 10, -4 },
{ -19812, 10, -4 },
{ 57081, 10, -4 },
{ -3401, 10, -4 },
{ 16, 10, -3 },
{ -51012, 10, -4 },
{ -51012, 10, -4 },
{ 3911, 10, -3 },
{ 28908, 10, -4 },
{ 2629, 10, -3 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wavy,
wavy,
wavy,
wavy,
wedge-up,
wedge-up,
wedge-down,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
20,
20,
21,
21,
22,
22,
23,
23,
24,
24,
25,
25,
26,
26,
27,
27,
30,
31,
32,
33,
34,
35,
36,
37,
40,
41,
44,
45
},
aid2 {
40,
42,
41,
43,
42,
44,
43,
45,
40,
48,
41,
49,
46,
48,
47,
49,
7,
8,
9,
10,
20,
38,
21,
39,
44,
45,
46,
47
}
}
}
}
}
},
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 { 125, 10, 1 }
},
{
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 24
},
{
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 9
},
{
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 12
},
{
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 '00000371E07BFC03400000000000000000000000000162C489002C58
0000000000005801FE00001E0010082000081CE1970605F0BF4C1710A0410661648080802D1110
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,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrof
uran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphinothioyl]
[(2R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl
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,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-2-oxolanyl]
methoxy-hydroxyphosphoryl]oxy-hydroxyphosphinothioyl]
[(2R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-2-oxolanyl]methyl 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,5R)-5-(6-aminopurin-9-yl)-3,4-dihydro
xyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphinothioyl]
[(2R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl
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,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]
methoxy-hydroxyphosphoryl]oxy-hydroxyphosphinothioyl]
[(2R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl 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,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2
-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphinothioyl]
[(2R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl 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,5R)-5-adenin-9-yl-3,4-dihydroxy-tetrahydrofuran-2-y
l]methoxy-hydroxy-phosphoryl]oxy-hydroxy-thiophosphoryl]
[(2R,5R)-5-adenin-9-yl-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl 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/C20H27N10O15P3S/c21-15-9-17(25-3-23-15)29(5-27-9)
19-13(33)11(31)7(42-19)1-40-46(35,36)44-48(39,49)45-47(37,38)41-2-8-12(32)14(3
4)20(43-8)30-6-28-10-16(22)24-4-26-18(10)30/h3-8,11-14,19-20,31-34H,1-2H2,(H,3
5,36)(H,37,38)(H,39,49)(H2,21,23,25)(H2,22,24,26)/t7-,8-,11?,12?,13?,14?,19-,2
0-,48?/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "UZLKCBNUVOUREC-UYTPLZHDSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { -54, 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 "772.05909236"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C20H27N10O15P3S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "772.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)COP(=O)(O)OP(=S)(O)OP(=O)
(O)OCC4C(C(C(O4)N5C=NC6=C(N=CN=C65)N)O)O)O)O)N"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1=NC(=C2C(=N1)N(C=N2)[C@H]3C(C([C@H](O3)COP(=O)(O)OP(=S)(
O)OP(=O)(O)OC[C@@H]4C(C([C@@H](O4)N5C=NC6=C(N=CN=C65)N)O)O)O)O)N"
},
{
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 { 403, 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 "772.05909236"
}
},
count {
heavy-atom 49,
atom-chiral 8,
atom-chiral-def 4,
atom-chiral-undef 4,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}