PC-Compounds ::= {
{
id {
id cid 5893
},
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
},
element {
p,
p,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
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,
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
},
charge {
{
aid 18,
value 1
}
}
},
bonds {
aid1 {
1,
1,
1,
1,
2,
2,
2,
2,
3,
3,
4,
4,
5,
5,
6,
6,
7,
7,
8,
8,
9,
10,
12,
13,
16,
17,
17,
17,
18,
18,
18,
19,
19,
20,
20,
21,
21,
22,
22,
22,
23,
23,
23,
24,
24,
24,
25,
25,
26,
26,
27,
28,
28,
28,
29,
29,
30,
30,
31,
32,
32,
33,
33,
34,
35,
36,
36,
37,
37,
38,
39,
39,
40,
40,
41,
43
},
aid2 {
9,
11,
12,
14,
10,
11,
13,
15,
26,
27,
30,
31,
24,
57,
25,
58,
28,
59,
29,
60,
32,
33,
67,
68,
44,
27,
34,
35,
31,
36,
37,
35,
38,
34,
43,
42,
43,
42,
69,
70,
44,
71,
72,
25,
26,
45,
27,
46,
32,
47,
48,
29,
30,
49,
31,
50,
33,
51,
52,
53,
54,
55,
56,
38,
61,
39,
62,
40,
63,
42,
41,
44,
41,
64,
65,
66
},
order {
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
double,
single,
double,
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,
single,
single,
double,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 24,
above 5,
top 25,
bottom 26,
below 45,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 25,
above 6,
top 27,
bottom 24,
below 46,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 26,
above 3,
top 24,
bottom 32,
below 47,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 27,
above 3,
top 17,
bottom 25,
below 48,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 28,
above 7,
top 29,
bottom 30,
below 49,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 29,
above 8,
top 31,
bottom 28,
below 50,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 30,
above 4,
top 28,
bottom 33,
below 51,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 31,
above 4,
top 18,
bottom 29,
below 52,
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
},
conformers {
{
x {
{ 84752, 10, -4 },
{ 10198, 10, -3 },
{ 59405, 10, -4 },
{ 1304, 10, -2 },
{ 46844, 10, -4 },
{ 34026, 10, -4 },
{ 138069, 10, -4 },
{ 154211, 10, -4 },
{ 76651, 10, -4 },
{ 111109, 10, -4 },
{ 92852, 10, -4 },
{ 90615, 10, -4 },
{ 106063, 10, -4 },
{ 78888, 10, -4 },
{ 97897, 10, -4 },
{ 130283, 10, -4 },
{ 46783, 10, -4 },
{ 145328, 10, -4 },
{ 46783, 10, -4 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 2866, 10, -3 },
{ 145268, 10, -4 },
{ 49917, 10, -4 },
{ 44026, 10, -4 },
{ 59422, 10, -4 },
{ 49889, 10, -4 },
{ 137006, 10, -4 },
{ 144426, 10, -4 },
{ 128337, 10, -4 },
{ 140343, 10, -4 },
{ 67523, 10, -4 },
{ 119209, 10, -4 },
{ 3732, 10, -3 },
{ 52619, 10, -4 },
{ 140313, 10, -4 },
{ 155328, 10, -4 },
{ 3732, 10, -3 },
{ 145298, 10, -4 },
{ 160313, 10, -4 },
{ 155298, 10, -4 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 140283, 10, -4 },
{ 54309, 10, -4 },
{ 4122, 10, -3 },
{ 64942, 10, -4 },
{ 54266, 10, -4 },
{ 131812, 10, -4 },
{ 146041, 10, -4 },
{ 123512, 10, -4 },
{ 146535, 10, -4 },
{ 70999, 10, -4 },
{ 6307, 10, -3 },
{ 122685, 10, -4 },
{ 114757, 10, -4 },
{ 51, 10, -1 },
{ 30935, 10, -4 },
{ 143737, 10, -4 },
{ 156137, 10, -4 },
{ 58819, 10, -4 },
{ 134113, 10, -4 },
{ 158437, 10, -4 },
{ 166513, 10, -4 },
{ 158389, 10, -4 },
{ 14631, 10, -4 },
{ 88084, 10, -4 },
{ 102428, 10, -4 },
{ 23291, 10, -4 },
{ 3403, 10, -3 },
{ 142159, 10, -4 },
{ 151468, 10, -4 }
},
y {
{ 22226, 10, -4 },
{ 24007, 10, -4 },
{ 4582, 10, -4 },
{ 11919, 10, -4 },
{ 27204, 10, -4 },
{ 9626, 10, -4 },
{ 36633, 10, -4 },
{ 22047, 10, -4 },
{ 16362, 10, -4 },
{ 19924, 10, -4 },
{ 2809, 10, -3 },
{ 14126, 10, -4 },
{ 33135, 10, -4 },
{ 30326, 10, -4 },
{ 14878, 10, -4 },
{ -23767, 10, -4 },
{ -7997, 10, -4 },
{ 2188, 10, -4 },
{ -24092, 10, -4 },
{ -6045, 10, -4 },
{ -21045, 10, -4 },
{ -36045, 10, -4 },
{ -32453, 10, -4 },
{ 17688, 10, -4 },
{ 9608, 10, -4 },
{ 14582, 10, -4 },
{ 1508, 10, -4 },
{ 26689, 10, -4 },
{ 19985, 10, -4 },
{ 21704, 10, -4 },
{ 10857, 10, -4 },
{ 20445, 10, -4 },
{ 25787, 10, -4 },
{ -11045, 10, -4 },
{ -16045, 10, -4 },
{ -6464, 10, -4 },
{ 2171, 10, -4 },
{ -21045, 10, -4 },
{ -15133, 10, -4 },
{ -6498, 10, -4 },
{ -1515, 10, -3 },
{ -26045, 10, -4 },
{ -11045, 10, -4 },
{ -23784, 10, -4 },
{ 22065, 10, -4 },
{ 15137, 10, -4 },
{ 11757, 10, -4 },
{ -2884, 10, -4 },
{ 30075, 10, -4 },
{ 25971, 10, -4 },
{ 17811, 10, -4 },
{ 11171, 10, -4 },
{ 2558, 10, -3 },
{ 2476, 10, -3 },
{ 30922, 10, -4 },
{ 30102, 10, -4 },
{ 31804, 10, -4 },
{ 15, 10, -1 },
{ 39145, 10, -4 },
{ 2794, 10, -3 },
{ -16045, 10, -4 },
{ -6453, 10, -4 },
{ 7535, 10, -4 },
{ -6509, 10, -4 },
{ -20525, 10, -4 },
{ -7945, 10, -4 },
{ 8466, 10, -4 },
{ 38157, 10, -4 },
{ -39145, 10, -4 },
{ -39145, 10, -4 },
{ -37817, 10, -4 },
{ -32464, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
wedge-down,
wedge-up,
wedge-up,
wedge-up,
wedge-up,
wedge-down,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
17,
17,
18,
18,
19,
19,
20,
20,
21,
21,
24,
25,
26,
27,
28,
29,
30,
31,
34,
36,
37,
38,
39,
40
},
aid2 {
34,
35,
36,
37,
35,
38,
34,
43,
42,
43,
5,
6,
32,
17,
7,
8,
33,
18,
38,
39,
40,
42,
41,
41
}
}
}
}
}
},
charge 1,
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 { 113, 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 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 8
},
{
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 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 "2021.10.14"
},
value binary '00000371E07BBC030000000000000000000000000001624480002C58
0000000000005801FE00001E00100820000C1CE19F063DF0BF4C1710A8433777748082802D3512
A009D8213874D88B78FAC0DDD19E65886F8002DBC9E6F831020C00000000000000000000000000
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-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxy-tetrahydrofura
n-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 "2021.10.14"
},
value sval "[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-2-oxol
anyl]methoxy-hydroxyphosphoryl]
[(2R,3S,4R,5R)-5-(3-carbamoyl-1-pyridin-1-iumyl)-3,4-dihydroxy-2-oxolanyl]met
hyl hydrogen 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-aminopuri
n-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]
[(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-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 "2021.10.14"
},
value sval "[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-
2-yl]methoxy-hydroxyphosphoryl]
[(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]met
hyl hydrogen 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-(3-aminocarbonylpyridin-1-ium-1-yl)-3,4-
bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]
[(2R,3S,4R,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 "2021.10.14"
},
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-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxy-tetrahydrofura
n-2-yl]methyl hydrogen 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/C21H27N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)
21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10
)27-3-1-2-9(4-27)18(23)33/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,2
4,25,33,34,35,36,37)/p+1/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "BAWFJGJZGIEFAR-NNYOXOHSSA-O"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { -59, 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 "664.11694759"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C21H28N7O14P2+"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "664.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1=CC(=C[N+](=C1)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OCC3C(C(C(O
3)N4C=NC5=C(N=CN=C54)N)O)O)O)O)C(=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 "C1=CC(=C[N+](=C1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP
(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C(N=CN=C54)N)O)O)O)O)C(=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 { 318, 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 "664.11694759"
}
},
count {
heavy-atom 44,
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 1,
tautomers -1
}
}
}