PC-Compounds ::= {
{
id {
id cid 24867473
},
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
},
element {
s,
p,
p,
p,
na,
na,
na,
na,
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 5,
value 1
},
{
aid 6,
value 1
},
{
aid 7,
value 1
},
{
aid 8,
value 1
},
{
aid 14,
value -1
},
{
aid 17,
value -1
},
{
aid 19,
value -1
},
{
aid 20,
value -1
}
}
},
bonds {
aid1 {
1,
1,
2,
2,
2,
2,
3,
3,
3,
3,
4,
4,
4,
4,
9,
9,
10,
10,
11,
11,
12,
22,
22,
22,
23,
23,
24,
24,
25,
25,
26,
26,
26,
27,
27,
27,
28,
28,
29,
30,
30,
31,
31,
32,
33,
34,
37,
37,
37
},
aid2 {
36,
37,
12,
13,
14,
15,
13,
16,
17,
18,
16,
19,
20,
21,
29,
30,
27,
44,
28,
45,
31,
29,
32,
33,
33,
34,
32,
36,
35,
36,
35,
47,
48,
28,
29,
38,
30,
39,
40,
31,
41,
42,
43,
34,
46,
35,
49,
50,
51
},
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 27,
above 10,
top 29,
bottom 28,
below 38,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 28,
above 11,
top 30,
bottom 27,
below 39,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 29,
above 9,
top 22,
bottom 27,
below 40,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 30,
above 9,
top 28,
bottom 31,
below 41,
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
},
conformers {
{
x {
{ 2866, 10, -3 },
{ 67795, 10, -4 },
{ 71425, 10, -4 },
{ 75056, 10, -4 },
{ 54489, 10, -4 },
{ 8473, 10, -3 },
{ 78686, 10, -4 },
{ 91991, 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 {
{ -33946, 10, -4 },
{ 16239, 10, -4 },
{ 33174, 10, -4 },
{ 5011, 10, -3 },
{ 36805, 10, -4 },
{ 12608, 10, -4 },
{ 67046, 10, -4 },
{ 4648, 10, -3 },
{ -18293, 10, -4 },
{ -29212, 10, -4 },
{ -7456, 10, -4 },
{ 6723, 10, -4 },
{ 25754, 10, -4 },
{ 19312, 10, -4 },
{ 13165, 10, -4 },
{ 40594, 10, -4 },
{ 39878, 10, -4 },
{ 2647, 10, -3 },
{ 59626, 10, -4 },
{ 53184, 10, -4 },
{ 47036, 10, -4 },
{ -35899, 10, -4 },
{ -51993, 10, -4 },
{ -33946, 10, -4 },
{ -48946, 10, -4 },
{ -63946, 10, -4 },
{ -2332, 10, -3 },
{ -1332, 10, -3 },
{ -26393, 10, -4 },
{ -10213, 10, -4 },
{ -697, 10, -4 },
{ -38946, 10, -4 },
{ -43946, 10, -4 },
{ -48946, 10, -4 },
{ -53946, 10, -4 },
{ -38946, 10, -4 },
{ -38946, 10, -4 },
{ -20514, 10, -4 },
{ -16144, 10, -4 },
{ -27353, 10, -4 },
{ -9233, 10, -4 },
{ 4195, 10, -4 },
{ -3598, 10, -4 },
{ -267, 10, -2 },
{ -9987, 10, -4 },
{ -43946, 10, -4 },
{ -67046, 10, -4 },
{ -67046, 10, -4 },
{ -33576, 10, -4 },
{ -42046, 10, -4 },
{ -44315, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
wedge-down,
wedge-down,
wedge-down,
aromatic,
aromatic
},
aid1 {
22,
22,
23,
23,
24,
24,
25,
25,
27,
28,
29,
30,
32,
34
},
aid2 {
32,
33,
33,
34,
32,
36,
35,
36,
10,
11,
22,
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 { 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 "2021.05.07"
},
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 "2021.05.07"
},
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 '00000371C073BC334000000000000000000000000001624000002C00
0000000000005801F800001E0410082000081CE1970687F0BF4C1718A0410661648080D02D5110
A001502028541083580240C8401E44080F0002D30020F030020000000000000000000000000000
000000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "tetrasodium;[[[(2R,3R,4R,5R)-5-(6-amino-2-methylsulfanyl-p
urin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-oxido-phosphoryl]oxy-oxi
do-phosphoryl] 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 "tetrasodium;[[[(2R,3R,4R,5R)-5-[6-amino-2-(methylthio)-9-p
urinyl]-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 "2021.05.07"
},
value sval "tetrasodium;[[[(2R,3R,4R,5R)-5
-(6-amino-2-methylsulfanylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidoph
osphoryl]oxy-oxidophosphoryl] 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 "tetrasodium;[[[(2R,3R,4R,5R)-5-(6-amino-2-methylsulfanylpu
rin-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 "2021.05.07"
},
value sval "tetrasodium;[[[(2R,3R,4R,5R)-5-(6-azanyl-2-methylsulfanyl-
purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanidyl-phosphoryl]oxy-oxi
danidyl-phosphoryl] 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 "tetrasodium;[[[(2R,3R,4R,5R)-5-[6-amino-2-(methylthio)puri
n-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 "2021.05.07"
},
value sval "InChI=1S/C11H18N5O13P3S.4Na/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,
6-7,10,17-18H,2H2,1H3,(H,22,23)(H,24,25)(H2,12,14,15)(H2,19,20,21);;;;/q;4*+1/
p-4/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 "UEEFBRHXFDJPTA-GFFSQCHJSA-J"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "640.91124481"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C11H14N5Na4O13P3S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "641.20"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
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.[Na+].[Na+].[Na+].[Na+]"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
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.[Na+].[Na+].[Na+].[Na+]"
},
{
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 { 316, 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 "640.91124481"
}
},
count {
heavy-atom 37,
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 5,
tautomers -1
}
}
}