PC-Compounds ::= {
{
id {
id cid 32744
},
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
},
element {
p,
p,
o,
o,
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,
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,
4,
4,
5,
5,
6,
6,
7,
7,
8,
8,
9,
10,
11,
12,
13,
14,
15,
17,
19,
19,
19,
20,
20,
20,
21,
21,
22,
22,
22,
23,
23,
24,
24,
25,
25,
25,
26,
26,
26,
27,
27,
28,
29,
29,
30,
30,
30,
31,
31,
32,
32,
33,
34,
34,
35,
35,
36,
37,
38,
39,
39,
42,
42,
43
},
aid2 {
9,
12,
13,
16,
10,
14,
15,
18,
28,
29,
32,
33,
26,
57,
27,
58,
30,
60,
31,
61,
34,
35,
40,
66,
67,
70,
71,
41,
28,
36,
37,
33,
39,
40,
37,
38,
36,
43,
63,
40,
44,
41,
43,
44,
68,
69,
27,
28,
45,
29,
46,
47,
34,
48,
31,
32,
49,
33,
50,
35,
51,
52,
53,
54,
55,
56,
38,
59,
41,
42,
62,
44,
64,
65
},
order {
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
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,
double,
single,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 26,
above 5,
top 28,
bottom 27,
below 45,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 27,
above 6,
top 26,
bottom 29,
below 46,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 28,
above 3,
top 19,
bottom 26,
below 47,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 29,
above 3,
top 27,
bottom 34,
below 48,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 30,
above 7,
top 31,
bottom 32,
below 49,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 31,
above 8,
top 33,
bottom 30,
below 50,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 32,
above 4,
top 30,
bottom 35,
below 51,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 33,
above 4,
top 20,
bottom 31,
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
},
conformers {
{
x {
{ 116786, 10, -4 },
{ 48909, 10, -4 },
{ 110338, 10, -4 },
{ 30298, 10, -4 },
{ 133798, 10, -4 },
{ 133835, 10, -4 },
{ 1133, 10, -3 },
{ 4608, 10, -4 },
{ 11986, 10, -3 },
{ 43031, 10, -4 },
{ 39529, 10, -4 },
{ 113713, 10, -4 },
{ 126302, 10, -4 },
{ 54787, 10, -4 },
{ 56999, 10, -4 },
{ 10727, 10, -3 },
{ 94973, 10, -4 },
{ 40819, 10, -4 },
{ 113095, 10, -4 },
{ 22208, 10, -4 },
{ 113095, 10, -4 },
{ 94973, 10, -4 },
{ 30868, 10, -4 },
{ 86312, 10, -4 },
{ 22208, 10, -4 },
{ 125718, 10, -4 },
{ 125735, 10, -4 },
{ 116202, 10, -4 },
{ 11623, 10, -3 },
{ 17208, 10, -4 },
{ 14118, 10, -4 },
{ 27208, 10, -4 },
{ 22208, 10, -4 },
{ 113156, 10, -4 },
{ 33086, 10, -4 },
{ 103633, 10, -4 },
{ 118931, 10, -4 },
{ 103633, 10, -4 },
{ 13548, 10, -4 },
{ 30868, 10, -4 },
{ 94973, 10, -4 },
{ 13548, 10, -4 },
{ 86312, 10, -4 },
{ 22208, 10, -4 },
{ 131247, 10, -4 },
{ 131254, 10, -4 },
{ 120578, 10, -4 },
{ 110108, 10, -4 },
{ 11085, 10, -4 },
{ 9734, 10, -4 },
{ 33332, 10, -4 },
{ 27732, 10, -4 },
{ 109347, 10, -4 },
{ 107677, 10, -4 },
{ 27514, 10, -4 },
{ 34795, 10, -4 },
{ 139466, 10, -4 },
{ 139495, 10, -4 },
{ 125131, 10, -4 },
{ 13852, 10, -4 },
{ 0, 10, 0 },
{ 8179, 10, -4 },
{ 94973, 10, -4 },
{ 8179, 10, -4 },
{ 80943, 10, -4 },
{ 117869, 10, -4 },
{ 127602, 10, -4 },
{ 16839, 10, -4 },
{ 27578, 10, -4 },
{ 60953, 10, -4 },
{ 56351, 10, -4 }
},
y {
{ 80184, 10, -4 },
{ 14384, 10, -4 },
{ 45653, 10, -4 },
{ 39029, 10, -4 },
{ 34734, 10, -4 },
{ 5649, 10, -3 },
{ 21429, 10, -4 },
{ 4212, 10, -3 },
{ 70669, 10, -4 },
{ 22474, 10, -4 },
{ 54907, 10, -4 },
{ 897, 10, -2 },
{ 83258, 10, -4 },
{ 6294, 10, -4 },
{ 20262, 10, -4 },
{ 77111, 10, -4 },
{ 0, 10, 0 },
{ 8506, 10, -4 },
{ 28047, 10, -4 },
{ 54907, 10, -4 },
{ 11953, 10, -4 },
{ 3, 10, 0 },
{ 69907, 10, -4 },
{ 15, 10, -1 },
{ 84907, 10, -4 },
{ 40626, 10, -4 },
{ 50626, 10, -4 },
{ 37552, 10, -4 },
{ 53733, 10, -4 },
{ 29519, 10, -4 },
{ 39029, 10, -4 },
{ 29519, 10, -4 },
{ 44907, 10, -4 },
{ 63249, 10, -4 },
{ 21429, 10, -4 },
{ 25, 10, -1 },
{ 2, 10, 0 },
{ 15, 10, -1 },
{ 59907, 10, -4 },
{ 59907, 10, -4 },
{ 1, 10, 0 },
{ 69907, 10, -4 },
{ 25, 10, -1 },
{ 74907, 10, -4 },
{ 43431, 10, -4 },
{ 47802, 10, -4 },
{ 33161, 10, -4 },
{ 54713, 10, -4 },
{ 30489, 10, -4 },
{ 34645, 10, -4 },
{ 30489, 10, -4 },
{ 47722, 10, -4 },
{ 68141, 10, -4 },
{ 60348, 10, -4 },
{ 18711, 10, -4 },
{ 15469, 10, -4 },
{ 37246, 10, -4 },
{ 53958, 10, -4 },
{ 2, 10, 0 },
{ 15765, 10, -4 },
{ 37971, 10, -4 },
{ 56807, 10, -4 },
{ 362, 10, -2 },
{ 73007, 10, -4 },
{ 281, 10, -2 },
{ 94301, 10, -4 },
{ 8932, 10, -3 },
{ 88007, 10, -4 },
{ 88007, 10, -4 },
{ 6942, 10, -4 },
{ 26428, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
wedge-up,
wedge-down,
wedge-down,
wedge-up,
wedge-up,
wedge-down,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
19,
19,
20,
20,
21,
21,
22,
22,
23,
23,
24,
24,
26,
27,
28,
29,
30,
31,
32,
33,
36,
38,
39,
42
},
aid2 {
36,
37,
39,
40,
37,
38,
36,
43,
40,
44,
41,
43,
5,
6,
19,
34,
7,
8,
35,
20,
38,
41,
42,
44
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2011.04.04"
},
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 { 109, 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 "2021.05.07"
},
value ival 17
},
{
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 10
},
{
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 '00000371E07BBE030000000000000000000000000001624480002040
00000000000040018000001E0010082000081CE1960605B017CC1710A8412777748080802D1712
A0095081B8545083580A40C8201E40800F1602D30060F030020000000000000000000000000000
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 "[(2R,3S,4R,5R)-5-(4-amino-2-oxo-pyrimidin-1-yl)-3,4-dihydr
oxy-tetrahydrofuran-2-yl]methyl dihydrogen
phosphate;[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-oxo-3H-purin-9-yl)tetrahydrofuran
-2-yl]methyl dihydrogen 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 "[(2R,3S,4R,5R)-5-(4-amino-2-oxo-1-pyrimidinyl)-3,4-dihydro
xy-2-oxolanyl]methyl dihydrogen
phosphate;[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-oxo-3H-purin-9-yl)-2-oxolanyl]met
hyl dihydrogen 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 "[(2R,3S,4R,5R)-5-(4-amino-2-ox
opyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen
phosphate;[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-oxo-3
H-purin-9-yl)oxolan-2-yl]methyl dihydrogen 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 "[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydro
xyoxolan-2-yl]methyl dihydrogen
phosphate;[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-oxo-3H-purin-9-yl)oxolan-2-yl]met
hyl dihydrogen 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 "[(2R,3S,4R,5R)-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)
-3,4-bis(oxidanyl)oxolan-2-yl]methyl dihydrogen
phosphate;[(2R,3S,4R,5R)-3,4-bis(oxidanyl)-5-(6-oxidanylidene-3H-purin-9-yl)o
xolan-2-yl]methyl dihydrogen 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 "[(2R,3S,4R,5R)-5-(4-amino-2-keto-pyrimidin-1-yl)-3,4-dihyd
roxy-tetrahydrofuran-2-yl]methyl dihydrogen
phosphate;[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-keto-3H-purin-9-yl)tetrahydrofura
n-2-yl]methyl dihydrogen 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/C10H13N4O8P.C9H14N3O8P/c15-6-4(1-21-23(18,19)20)2
2-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17;10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(
20-8)3-19-21(16,17)18/h2-4,6-7,10,15-16H,1H2,(H,11,12,17)(H2,18,19,20);1-2,4,6
-8,13-14H,3H2,(H2,10,11,15)(H2,16,17,18)/t4-,6-,7-,10-;4-,6-,7-,8-/m11/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "ACEVNMQDUCOKHT-ZLOOHWKQSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "671.09895179"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C19H27N7O16P2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "671.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1=CN(C(=O)N=C1N)C2C(C(C(O2)COP(=O)(O)O)O)O.C1=NC(=O)C2=C(
N1)N(C=N2)C3C(C(C(O3)COP(=O)(O)O)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=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)
O)O.C1=NC(=O)C2=C(N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)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 { 351, 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 "671.09895179"
}
},
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 2,
tautomers -1
}
}
}