PC-Compounds ::= {
{
id {
id cid 23279499
},
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
},
element {
s,
p,
p,
p,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
n,
n,
n,
n,
n,
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
},
charge {
{
aid 10,
value -1
},
{
aid 13,
value -1
},
{
aid 15,
value -1
},
{
aid 16,
value -1
}
}
},
bonds {
aid1 {
1,
1,
2,
2,
2,
2,
3,
3,
3,
3,
4,
4,
4,
4,
5,
5,
6,
6,
7,
7,
8,
18,
18,
18,
19,
19,
20,
20,
21,
21,
22,
22,
22,
23,
23,
23,
24,
24,
25,
26,
26,
27,
27,
28,
29,
30,
33,
33,
33
},
aid2 {
32,
33,
8,
9,
10,
11,
9,
12,
13,
14,
12,
15,
16,
17,
25,
26,
23,
40,
24,
41,
27,
25,
28,
29,
29,
30,
28,
32,
31,
32,
31,
43,
44,
24,
25,
34,
26,
35,
36,
27,
37,
38,
39,
30,
42,
31,
45,
46,
47
},
order {
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
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,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 23,
above 6,
top 25,
bottom 24,
below 34,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 24,
above 7,
top 23,
bottom 26,
below 35,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 25,
above 5,
top 18,
bottom 23,
below 36,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 26,
above 5,
top 24,
bottom 27,
below 37,
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
},
conformers {
{
x {
{ 2866, 10, -3 },
{ 67795, 10, -4 },
{ 71425, 10, -4 },
{ 75056, 10, -4 },
{ 61346, 10, -4 },
{ 84806, 10, -4 },
{ 84843, 10, -4 },
{ 70868, 10, -4 },
{ 64721, 10, -4 },
{ 7731, 10, -3 },
{ 58279, 10, -4 },
{ 78129, 10, -4 },
{ 64005, 10, -4 },
{ 78845, 10, -4 },
{ 71982, 10, -4 },
{ 84571, 10, -4 },
{ 6554, 10, -3 },
{ 64103, 10, -4 },
{ 64103, 10, -4 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 45981, 10, -4 },
{ 76726, 10, -4 },
{ 76743, 10, -4 },
{ 6721, 10, -3 },
{ 67238, 10, -4 },
{ 64164, 10, -4 },
{ 54641, 10, -4 },
{ 69939, 10, -4 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 2, 10, 0 },
{ 82255, 10, -4 },
{ 82262, 10, -4 },
{ 61085, 10, -4 },
{ 61116, 10, -4 },
{ 60356, 10, -4 },
{ 58685, 10, -4 },
{ 90474, 10, -4 },
{ 90503, 10, -4 },
{ 76139, 10, -4 },
{ 40611, 10, -4 },
{ 5135, 10, -3 },
{ 169, 10, -2 },
{ 14631, 10, -4 },
{ 231, 10, -2 }
},
y {
{ -30236, 10, -4 },
{ 19948, 10, -4 },
{ 36884, 10, -4 },
{ 5382, 10, -3 },
{ -14583, 10, -4 },
{ -25502, 10, -4 },
{ -3746, 10, -4 },
{ 10433, 10, -4 },
{ 29464, 10, -4 },
{ 23022, 10, -4 },
{ 16875, 10, -4 },
{ 44304, 10, -4 },
{ 43588, 10, -4 },
{ 3018, 10, -3 },
{ 63336, 10, -4 },
{ 56894, 10, -4 },
{ 50746, 10, -4 },
{ -32189, 10, -4 },
{ -48283, 10, -4 },
{ -30236, 10, -4 },
{ -45236, 10, -4 },
{ -60236, 10, -4 },
{ -1961, 10, -3 },
{ -961, 10, -3 },
{ -22683, 10, -4 },
{ -6503, 10, -4 },
{ 3013, 10, -4 },
{ -35236, 10, -4 },
{ -40236, 10, -4 },
{ -45236, 10, -4 },
{ -50236, 10, -4 },
{ -35236, 10, -4 },
{ -35236, 10, -4 },
{ -16804, 10, -4 },
{ -12434, 10, -4 },
{ -23643, 10, -4 },
{ -5523, 10, -4 },
{ 7905, 10, -4 },
{ 112, 10, -4 },
{ -2299, 10, -3 },
{ -6277, 10, -4 },
{ -40236, 10, -4 },
{ -63336, 10, -4 },
{ -63336, 10, -4 },
{ -29867, 10, -4 },
{ -38336, 10, -4 },
{ -40605, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
wedge-up,
wedge-down,
wedge-down,
aromatic,
aromatic
},
aid1 {
18,
18,
19,
19,
20,
20,
21,
21,
23,
24,
25,
26,
28,
30
},
aid2 {
28,
29,
29,
30,
28,
32,
31,
32,
6,
7,
18,
27,
30,
31
}
}
}
}
}
},
charge -4,
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 { 825, 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 "2021.10.14"
},
value ival 18
},
{
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 3
},
{
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 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 "2021.10.14"
},
value binary '00000371C073BC034000000000000000000000000001624000002C00
0000000000005801F800001E0410082000081CE1970687F0BF4C1718A0410661648080D02D5110
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-amino-2-methylsulfanyl-purin-9-yl)-3
,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-oxido-phosphoryl]oxy-oxido-phosphory
l] phosphate"
},
{
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-amino-2-(methylthio)-9-purinyl]-3,4-
dihydroxy-2-oxolanyl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate"
},
{
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-amino-2-
methylsulfanylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy
-oxidophosphoryl] phosphate"
},
{
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-amino-2-methylsulfanylpurin-9-yl)-3,
4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate"
},
{
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-azanyl-2-methylsulfanyl-purin-9-yl)-
3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanidyl-phosphoryl]oxy-oxidanidyl-phos
phoryl] phosphate"
},
{
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-[6-amino-2-(methylthio)purin-9-yl]-3,4-
dihydroxy-tetrahydrofuran-2-yl]methoxy-oxido-phosphoryl]oxy-oxido-phosphoryl]
phosphate"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C11H18N5O13P3S/c1-33-11-14-8(12)5-9(15-11)16(3-13
-5)10-7(18)6(17)4(27-10)2-26-31(22,23)29-32(24,25)28-30(19,20)21/h3-4,6-7,10,1
7-18H,2H2,1H3,(H,22,23)(H,24,25)(H2,12,14,15)(H2,19,20,21)/p-4/t4-,6-,7-,10-/m
1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "XNOBOKJVOTYSJV-KQYNXXCUSA-J"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { -52, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "548.95216768"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C11H14N5O13P3S-4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "549.24"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CSC1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)COP(=O)([O-])OP(=O)([O-
])OP(=O)([O-])[O-])O)O)N"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CSC1=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"
},
{
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 { 316, 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 "548.95216768"
}
},
count {
heavy-atom 33,
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 3
}
}
}