PC-Compounds ::= {
{
id {
id cid 71312091
},
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,
77,
78,
79,
80,
81,
82,
83,
84,
85
},
element {
p,
p,
p,
p,
o,
o,
o,
o,
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,
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,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
1,
1,
2,
2,
2,
2,
3,
3,
3,
3,
4,
4,
4,
4,
5,
5,
6,
6,
7,
7,
8,
8,
9,
9,
10,
10,
11,
12,
15,
16,
20,
21,
24,
24,
24,
25,
25,
25,
26,
26,
27,
27,
28,
28,
29,
29,
30,
30,
31,
31,
32,
32,
32,
33,
33,
33,
34,
34,
34,
35,
35,
35,
36,
36,
36,
37,
37,
38,
38,
39,
40,
41,
41,
42,
42,
43,
43,
44,
44,
45,
46,
47,
48,
49,
50,
53,
54
},
aid2 {
11,
13,
15,
17,
12,
14,
16,
18,
13,
19,
20,
22,
14,
19,
21,
23,
39,
41,
40,
42,
35,
67,
36,
68,
37,
69,
38,
70,
43,
44,
79,
80,
81,
82,
39,
45,
47,
40,
46,
48,
47,
49,
48,
50,
45,
53,
46,
54,
51,
53,
52,
54,
51,
75,
76,
52,
77,
78,
83,
84,
85,
37,
39,
55,
38,
40,
56,
41,
57,
42,
58,
59,
60,
43,
61,
44,
62,
63,
64,
65,
66,
49,
50,
71,
72,
51,
52,
73,
74
},
order {
single,
single,
single,
double,
single,
single,
single,
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,
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,
single,
single,
single,
double,
double,
single,
single
}
},
stereo {
tetrahedral {
center 35,
above 7,
top 39,
bottom 37,
below 55,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 36,
above 8,
top 40,
bottom 38,
below 56,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 37,
above 9,
top 35,
bottom 41,
below 57,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 38,
above 10,
top 36,
bottom 42,
below 58,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 39,
above 5,
top 24,
bottom 35,
below 59,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 40,
above 6,
top 25,
bottom 36,
below 60,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 41,
above 5,
top 37,
bottom 43,
below 61,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 42,
above 6,
top 38,
bottom 44,
below 62,
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,
77,
78,
79,
80,
81,
82,
83,
84,
85
},
conformers {
{
x {
{ 70121, 10, -4 },
{ 121807, 10, -4 },
{ 8735, 10, -3 },
{ 104578, 10, -4 },
{ 44775, 10, -4 },
{ 156833, 10, -4 },
{ 19395, 10, -4 },
{ 165155, 10, -4 },
{ 32213, 10, -4 },
{ 143522, 10, -4 },
{ 62021, 10, -4 },
{ 130936, 10, -4 },
{ 78221, 10, -4 },
{ 112679, 10, -4 },
{ 75985, 10, -4 },
{ 12589, 10, -3 },
{ 64257, 10, -4 },
{ 117724, 10, -4 },
{ 96478, 10, -4 },
{ 91433, 10, -4 },
{ 110442, 10, -4 },
{ 83267, 10, -4 },
{ 98715, 10, -4 },
{ 32152, 10, -4 },
{ 174038, 10, -4 },
{ 32152, 10, -4 },
{ 187976, 10, -4 },
{ 1403, 10, -3 },
{ 181408, 10, -4 },
{ 5369, 10, -4 },
{ 198729, 10, -4 },
{ 1403, 10, -3 },
{ 207389, 10, -4 },
{ 106379, 10, -4 },
{ 29395, 10, -4 },
{ 16017, 10, -3 },
{ 35287, 10, -4 },
{ 150226, 10, -4 },
{ 35259, 10, -4 },
{ 164253, 10, -4 },
{ 44792, 10, -4 },
{ 148164, 10, -4 },
{ 52892, 10, -4 },
{ 139036, 10, -4 },
{ 2269, 10, -3 },
{ 181408, 10, -4 },
{ 37988, 10, -4 },
{ 178089, 10, -4 },
{ 2269, 10, -3 },
{ 190069, 10, -4 },
{ 1403, 10, -3 },
{ 198729, 10, -4 },
{ 5369, 10, -4 },
{ 190069, 10, -4 },
{ 2659, 10, -3 },
{ 166362, 10, -4 },
{ 39678, 10, -4 },
{ 144241, 10, -4 },
{ 39635, 10, -4 },
{ 165868, 10, -4 },
{ 50311, 10, -4 },
{ 147851, 10, -4 },
{ 56368, 10, -4 },
{ 4844, 10, -3 },
{ 142512, 10, -4 },
{ 134583, 10, -4 },
{ 16304, 10, -4 },
{ 162046, 10, -4 },
{ 3637, 10, -3 },
{ 145428, 10, -4 },
{ 44188, 10, -4 },
{ 174989, 10, -4 },
{ 0, 10, 0 },
{ 190069, 10, -4 },
{ 866, 10, -3 },
{ 19399, 10, -4 },
{ 212758, 10, -4 },
{ 207389, 10, -4 },
{ 73453, 10, -4 },
{ 122255, 10, -4 },
{ 87797, 10, -4 },
{ 107911, 10, -4 },
{ 111749, 10, -4 },
{ 10101, 10, -3 },
{ 106379, 10, -4 }
},
y {
{ 61371, 10, -4 },
{ 66713, 10, -4 },
{ 63151, 10, -4 },
{ 64932, 10, -4 },
{ 43726, 10, -4 },
{ 69395, 10, -4 },
{ 4877, 10, -3 },
{ 44894, 10, -4 },
{ 66349, 10, -4 },
{ 47205, 10, -4 },
{ 55507, 10, -4 },
{ 6263, 10, -3 },
{ 67235, 10, -4 },
{ 70796, 10, -4 },
{ 5327, 10, -3 },
{ 75841, 10, -4 },
{ 69471, 10, -4 },
{ 57584, 10, -4 },
{ 59068, 10, -4 },
{ 7228, 10, -3 },
{ 56832, 10, -4 },
{ 54023, 10, -4 },
{ 73032, 10, -4 },
{ 31147, 10, -4 },
{ 64753, 10, -4 },
{ 15053, 10, -4 },
{ 72801, 10, -4 },
{ 331, 10, -2 },
{ 48082, 10, -4 },
{ 181, 10, -2 },
{ 48082, 10, -4 },
{ 31, 10, -2 },
{ 63082, 10, -4 },
{ 107047, 10, -4 },
{ 48753, 10, -4 },
{ 53563, 10, -4 },
{ 56833, 10, -4 },
{ 54625, 10, -4 },
{ 40652, 10, -4 },
{ 62691, 10, -4 },
{ 53726, 10, -4 },
{ 6441, 10, -3 },
{ 5959, 10, -3 },
{ 68493, 10, -4 },
{ 281, 10, -2 },
{ 58082, 10, -4 },
{ 231, 10, -2 },
{ 73831, 10, -4 },
{ 181, 10, -2 },
{ 63082, 10, -4 },
{ 131, 10, -2 },
{ 58082, 10, -4 },
{ 281, 10, -2 },
{ 43082, 10, -4 },
{ 54282, 10, -4 },
{ 53876, 10, -4 },
{ 61209, 10, -4 },
{ 5624, 10, -3 },
{ 36261, 10, -4 },
{ 68677, 10, -4 },
{ 50902, 10, -4 },
{ 70602, 10, -4 },
{ 64724, 10, -4 },
{ 63905, 10, -4 },
{ 73628, 10, -4 },
{ 72808, 10, -4 },
{ 54145, 10, -4 },
{ 3953, 10, -3 },
{ 70949, 10, -4 },
{ 41306, 10, -4 },
{ 231, 10, -2 },
{ 792, 10, -2 },
{ 312, 10, -2 },
{ 36882, 10, -4 },
{ 0, 10, 0 },
{ 0, 10, 0 },
{ 59982, 10, -4 },
{ 69282, 10, -4 },
{ 47611, 10, -4 },
{ 80863, 10, -4 },
{ 77302, 10, -4 },
{ 51172, 10, -4 },
{ 110147, 10, -4 },
{ 110147, 10, -4 },
{ 100847, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
wedge-down,
wedge-down,
wedge-down,
wedge-up,
wedge-up,
wedge-up,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
24,
24,
25,
25,
26,
26,
27,
27,
28,
28,
29,
29,
30,
30,
31,
31,
35,
36,
37,
38,
39,
40,
41,
42,
45,
46,
49,
50
},
aid2 {
45,
47,
46,
48,
47,
49,
48,
50,
45,
53,
46,
54,
51,
53,
52,
54,
7,
8,
9,
10,
24,
25,
43,
44,
49,
50,
51,
52
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.10.14"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 141, 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 "2021.10.14"
},
value ival 28
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 11
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 14
},
{
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 "2021.10.14"
},
value binary '00000371E07BFE03800000000000000000000000000162C489002C58
0000000000005801FE00001E0010082000081CE1970605F0BF4C1710A0410661648080802D1110
A001502028541083580240C8401E44080F0002D30020F030020000000000000000000000000000
000000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrah
ydrofuran-2-yl]methoxy-hydroxy-phosphoryl]
[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]met
hoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl] hydrogen phosphate;ammonia"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-2-oxol
anyl]methoxy-hydroxyphosphoryl]
[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-2-oxolanyl]methoxy-hydro
xyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate;ammonia"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "[[(2R,3S,4R,5R)-5-(6-aminopuri
n-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]
[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydr
oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen
phosphate;azane"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-
2-yl]methoxy-hydroxyphosphoryl]
[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydro
xyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate;azane"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxo
lan-2-yl]methoxy-oxidanyl-phosphoryl]
[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-o
xidanyl-phosphoryl]oxy-oxidanyl-phosphoryl] hydrogen phosphate;azane"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "[[(2R,3S,4R,5R)-5-adenin-9-yl-3,4-dihydroxy-tetrahydrofura
n-2-yl]methoxy-hydroxy-phosphoryl]
[[[(2R,3S,4R,5R)-5-adenin-9-yl-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hyd
roxy-phosphoryl]oxy-hydroxy-phosphoryl] hydrogen phosphate;ammonia"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C20H28N10O19P4.H3N/c21-15-9-17(25-3-23-15)29(5-27
-9)19-13(33)11(31)7(45-19)1-43-50(35,36)47-52(39,40)49-53(41,42)48-51(37,38)44
-2-8-12(32)14(34)20(46-8)30-6-28-10-16(22)24-4-26-18(10)30;/h3-8,11-14,19-20,3
1-34H,1-2H2,(H,35,36)(H,37,38)(H,39,40)(H,41,42)(H2,21,23,25)(H2,22,24,26);1H3
/t7-,8-,11-,12-,13-,14-,19-,20-;/m1./s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "JTLRVYSRZSPJKJ-AHKIGRPSSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "853.07481579"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C20H31N11O19P4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "853.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)
(O)OP(=O)(O)OCC4C(C(C(O4)N5C=NC6=C(N=CN=C65)N)O)O)O)O)N.N"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)
(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=NC6=C(N=CN=C6
5)N)O)O)O)O)N.N"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 435, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "853.07481579"
}
},
count {
heavy-atom 54,
atom-chiral 8,
atom-chiral-def 8,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 2,
tautomers -1
}
}
}