PC-Compounds ::= {
{
id {
id cid 25162923
},
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
},
element {
p,
p,
p,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
n,
n,
n,
n,
n,
n,
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,
2,
2,
2,
3,
3,
3,
3,
4,
4,
5,
5,
6,
6,
7,
9,
12,
12,
13,
13,
14,
14,
15,
17,
18,
20,
20,
21,
21,
21,
22,
22,
23,
23,
24,
24,
25,
25,
25,
26,
26,
26,
27,
27,
27,
28,
28,
29,
30,
30,
31,
31,
32,
33,
34,
36,
37,
37,
37,
38,
38,
39,
39,
40,
40
},
aid2 {
7,
8,
9,
10,
8,
11,
15,
16,
11,
17,
18,
19,
29,
30,
27,
47,
28,
48,
31,
53,
38,
62,
39,
63,
40,
64,
65,
66,
67,
68,
69,
29,
32,
33,
33,
34,
32,
36,
35,
36,
35,
51,
52,
37,
60,
61,
28,
29,
41,
30,
42,
43,
31,
44,
45,
46,
34,
49,
35,
50,
38,
39,
40,
54,
55,
56,
57,
58,
59
},
order {
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,
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
}
},
stereo {
tetrahedral {
center 27,
above 5,
top 29,
bottom 28,
below 41,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 28,
above 6,
top 27,
bottom 30,
below 42,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 29,
above 4,
top 21,
bottom 27,
below 43,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 30,
above 4,
top 28,
bottom 31,
below 44,
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
},
conformers {
{
x {
{ 100848, 10, -4 },
{ 118077, 10, -4 },
{ 135305, 10, -4 },
{ 75502, 10, -4 },
{ 50122, 10, -4 },
{ 6294, 10, -3 },
{ 92747, 10, -4 },
{ 108948, 10, -4 },
{ 106712, 10, -4 },
{ 94984, 10, -4 },
{ 127205, 10, -4 },
{ 85566, 10, -4 },
{ 102886, 10, -4 },
{ 85566, 10, -4 },
{ 12216, 10, -3 },
{ 113993, 10, -4 },
{ 143406, 10, -4 },
{ 141169, 10, -4 },
{ 129441, 10, -4 },
{ 5369, 10, -4 },
{ 62879, 10, -4 },
{ 62879, 10, -4 },
{ 44756, 10, -4 },
{ 36096, 10, -4 },
{ 44756, 10, -4 },
{ 76906, 10, -4 },
{ 60122, 10, -4 },
{ 66014, 10, -4 },
{ 65986, 10, -4 },
{ 75519, 10, -4 },
{ 83619, 10, -4 },
{ 53417, 10, -4 },
{ 68715, 10, -4 },
{ 53417, 10, -4 },
{ 44756, 10, -4 },
{ 36096, 10, -4 },
{ 85566, 10, -4 },
{ 80566, 10, -4 },
{ 94226, 10, -4 },
{ 90566, 10, -4 },
{ 57316, 10, -4 },
{ 70405, 10, -4 },
{ 70362, 10, -4 },
{ 81038, 10, -4 },
{ 87095, 10, -4 },
{ 79167, 10, -4 },
{ 47031, 10, -4 },
{ 67096, 10, -4 },
{ 74915, 10, -4 },
{ 30727, 10, -4 },
{ 39387, 10, -4 },
{ 50126, 10, -4 },
{ 10418, 10, -3 },
{ 75816, 10, -4 },
{ 75816, 10, -4 },
{ 98212, 10, -4 },
{ 90241, 10, -4 },
{ 95315, 10, -4 },
{ 95315, 10, -4 },
{ 71536, 10, -4 },
{ 76906, 10, -4 },
{ 82466, 10, -4 },
{ 108256, 10, -4 },
{ 88666, 10, -4 },
{ 118524, 10, -4 },
{ 149065, 10, -4 },
{ 138638, 10, -4 },
{ 10739, 10, -4 },
{ 0, 10, 0 }
},
y {
{ 61371, 10, -4 },
{ 63151, 10, -4 },
{ 64932, 10, -4 },
{ 43726, 10, -4 },
{ 4877, 10, -3 },
{ 66349, 10, -4 },
{ 55507, 10, -4 },
{ 67235, 10, -4 },
{ 5327, 10, -3 },
{ 69471, 10, -4 },
{ 59068, 10, -4 },
{ 137301, 10, -4 },
{ 11998, 10, -3 },
{ 10266, 10, -3 },
{ 7228, 10, -3 },
{ 54023, 10, -4 },
{ 70796, 10, -4 },
{ 56832, 10, -4 },
{ 73032, 10, -4 },
{ 68836, 10, -4 },
{ 31147, 10, -4 },
{ 15053, 10, -4 },
{ 331, 10, -2 },
{ 181, 10, -2 },
{ 31, 10, -2 },
{ 11498, 10, -3 },
{ 48753, 10, -4 },
{ 56833, 10, -4 },
{ 40652, 10, -4 },
{ 53726, 10, -4 },
{ 5959, 10, -3 },
{ 281, 10, -2 },
{ 231, 10, -2 },
{ 181, 10, -2 },
{ 131, 10, -2 },
{ 281, 10, -2 },
{ 11998, 10, -3 },
{ 12864, 10, -3 },
{ 12498, 10, -3 },
{ 11132, 10, -3 },
{ 54282, 10, -4 },
{ 61209, 10, -4 },
{ 36261, 10, -4 },
{ 50902, 10, -4 },
{ 64724, 10, -4 },
{ 63905, 10, -4 },
{ 54145, 10, -4 },
{ 70949, 10, -4 },
{ 231, 10, -2 },
{ 312, 10, -2 },
{ 0, 10, 0 },
{ 0, 10, 0 },
{ 47611, 10, -4 },
{ 132626, 10, -4 },
{ 124655, 10, -4 },
{ 12973, 10, -3 },
{ 12973, 10, -3 },
{ 107334, 10, -4 },
{ 115305, 10, -4 },
{ 11808, 10, -3 },
{ 10878, 10, -3 },
{ 14267, 10, -3 },
{ 12308, 10, -3 },
{ 9729, 10, -3 },
{ 77302, 10, -4 },
{ 68264, 10, -4 },
{ 51172, 10, -4 },
{ 71936, 10, -4 },
{ 71936, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
wedge-down,
wedge-up,
wedge-up,
aromatic,
aromatic
},
aid1 {
21,
21,
22,
22,
23,
23,
24,
24,
27,
28,
29,
30,
32,
34
},
aid2 {
32,
33,
33,
34,
32,
36,
35,
36,
5,
6,
21,
31,
34,
35
}
}
}
}
}
},
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 { 854, 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 22
},
{
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 12
},
{
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 11
},
{
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 '00000371E073BE030000000000000000000000000001624000002C00
0000000000005801F800001E00100820000C9CE1970605F0BF4C1710A0410661648080802D1110
A001502028541083580240C8401E44080F1002D30020F030020000000000000000000000000000
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 "2-amino-2-(hydroxymethyl)propane-1,3-diol;[[(2R,3S,4R,5R)-
5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosp
horyl] phosphono hydrogen phosphate;hydrate"
},
{
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 "2-amino-2-(hydroxymethyl)propane-1,3-diol;[[(2R,3S,4R,5R)-
5-(6-aminopurin-9-yl)-3,4-dihydroxy-2-oxolanyl]methoxy-hydroxyphosphoryl]
phosphono hydrogen phosphate;hydrate"
},
{
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 "2-amino-2-(hydroxymethyl)propane-1,3-diol;[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]met
hoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;hydrate"
},
{
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 "2-amino-2-(hydroxymethyl)propane-1,3-diol;[[(2R,3S,4R,5R)-
5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]
phosphono hydrogen phosphate;hydrate"
},
{
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,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxo
lan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen
phosphate;2-azanyl-2-(hydroxymethyl)propane-1,3-diol;hydrate"
},
{
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,4R,5R)-5-adenin-9-yl-3,4-dihydroxy-tetrahydrofura
n-2-yl]methoxy-hydroxy-phosphoryl] phosphono hydrogen
phosphate;2-amino-2-methylol-propane-1,3-diol;hydrate"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C10H16N5O13P3.C4H11NO3.H2O/c11-8-5-9(13-2-12-8)15
(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20;5-4(1-6,
2-7)3-8;/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20);6
-8H,1-3,5H2;1H2/t4-,6-,7-,10-;;/m1../s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "QGKXWPVAWCQTEQ-IDIVVRGQSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "646.08020447"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C14H29N6O17P3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "646.33"
},
{
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(=O)(O)OP(=O)
(O)O)O)O)N.C(C(CO)(CO)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 "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)O)O)O)N.C(C(CO)(CO)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 { 367, 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 "646.08020447"
}
},
count {
heavy-atom 40,
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 3,
tautomers -1
}
}
}