PC-Compounds ::= {
{
id {
id cid 58298219
},
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
},
element {
p,
p,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
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
},
charge {
{
aid 15,
value -1
}
}
},
bonds {
aid1 {
1,
1,
1,
1,
2,
2,
2,
2,
3,
3,
4,
4,
5,
5,
6,
6,
7,
7,
8,
9,
11,
12,
13,
17,
18,
19,
19,
19,
20,
20,
20,
21,
21,
21,
22,
22,
22,
23,
23,
23,
24,
24,
25,
25,
26,
27,
27,
27,
28,
28,
29,
29,
29,
30,
31,
31,
32,
32,
34,
34,
35,
35,
37,
37,
38,
38,
41,
41,
41
},
aid2 {
8,
10,
13,
14,
9,
10,
15,
16,
25,
26,
28,
30,
23,
55,
24,
56,
27,
57,
31,
32,
33,
36,
66,
39,
40,
26,
33,
34,
30,
35,
36,
33,
40,
60,
36,
39,
62,
24,
25,
42,
26,
43,
31,
44,
45,
28,
29,
46,
32,
47,
30,
48,
49,
50,
51,
52,
53,
54,
38,
58,
37,
59,
39,
41,
40,
61,
63,
64,
65
},
order {
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
double,
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,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 23,
above 5,
top 24,
bottom 25,
below 42,
parity any,
type tetrahedral
},
tetrahedral {
center 24,
above 6,
top 23,
bottom 26,
below 43,
parity any,
type tetrahedral
},
tetrahedral {
center 25,
above 3,
top 23,
bottom 31,
below 44,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 26,
above 3,
top 19,
bottom 24,
below 45,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 27,
above 7,
top 28,
bottom 29,
below 46,
parity any,
type tetrahedral
},
tetrahedral {
center 28,
above 4,
top 27,
bottom 32,
below 47,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 30,
above 4,
top 20,
bottom 29,
below 50,
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
},
conformers {
{
x {
{ 79844, 10, -4 },
{ 64021, 10, -4 },
{ 112304, 10, -4 },
{ 45411, 10, -4 },
{ 106545, 10, -4 },
{ 127826, 10, -4 },
{ 26443, 10, -4 },
{ 8979, 10, -3 },
{ 58144, 10, -4 },
{ 69899, 10, -4 },
{ 12144, 10, -3 },
{ 54641, 10, -4 },
{ 8089, 10, -3 },
{ 78799, 10, -4 },
{ 72112, 10, -4 },
{ 55931, 10, -4 },
{ 3732, 10, -3 },
{ 156081, 10, -4 },
{ 1301, 10, -2 },
{ 3732, 10, -3 },
{ 13876, 10, -3 },
{ 45981, 10, -4 },
{ 110613, 10, -4 },
{ 120394, 10, -4 },
{ 105613, 10, -4 },
{ 12144, 10, -3 },
{ 3232, 10, -3 },
{ 4232, 10, -3 },
{ 2923, 10, -3 },
{ 3732, 10, -3 },
{ 95668, 10, -4 },
{ 48198, 10, -4 },
{ 1301, 10, -2 },
{ 13876, 10, -3 },
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 2866, 10, -3 },
{ 14742, 10, -3 },
{ 3732, 10, -3 },
{ 14742, 10, -3 },
{ 2, 10, 0 },
{ 104421, 10, -4 },
{ 11879, 10, -3 },
{ 103391, 10, -4 },
{ 121115, 10, -4 },
{ 35135, 10, -4 },
{ 48444, 10, -4 },
{ 2613, 10, -3 },
{ 23566, 10, -4 },
{ 42845, 10, -4 },
{ 90095, 10, -4 },
{ 97376, 10, -4 },
{ 42626, 10, -4 },
{ 49907, 10, -4 },
{ 11019, 10, -3 },
{ 126537, 10, -4 },
{ 20277, 10, -4 },
{ 13876, 10, -3 },
{ 23291, 10, -4 },
{ 13876, 10, -3 },
{ 15279, 10, -3 },
{ 5135, 10, -3 },
{ 231, 10, -2 },
{ 14631, 10, -4 },
{ 169, 10, -2 },
{ 75874, 10, -4 }
},
y {
{ -21002, 10, -4 },
{ -13958, 10, -4 },
{ -34433, 10, -4 },
{ 10688, 10, -4 },
{ -9206, 10, -4 },
{ -13729, 10, -4 },
{ -6913, 10, -4 },
{ -19957, 10, -4 },
{ -5867, 10, -4 },
{ -22048, 10, -4 },
{ -50366, 10, -4 },
{ 26566, 10, -4 },
{ -30948, 10, -4 },
{ -11057, 10, -4 },
{ -808, 10, -3 },
{ -19835, 10, -4 },
{ 56566, 10, -4 },
{ -50366, 10, -4 },
{ -35366, 10, -4 },
{ 26566, 10, -4 },
{ -50366, 10, -4 },
{ 41566, 10, -4 },
{ -18342, 10, -4 },
{ -20421, 10, -4 },
{ -27002, 10, -4 },
{ -30366, 10, -4 },
{ 1178, 10, -4 },
{ 1178, 10, -4 },
{ 10688, 10, -4 },
{ 16566, 10, -4 },
{ -28047, 10, -4 },
{ -6913, 10, -4 },
{ -45366, 10, -4 },
{ -30366, 10, -4 },
{ 31566, 10, -4 },
{ 31566, 10, -4 },
{ 41566, 10, -4 },
{ -35366, 10, -4 },
{ 46566, 10, -4 },
{ -45366, 10, -4 },
{ 46566, 10, -4 },
{ -18017, 10, -4 },
{ -14432, 10, -4 },
{ -3279, 10, -3 },
{ -36558, 10, -4 },
{ -4347, 10, -4 },
{ 2148, 10, -4 },
{ 16058, 10, -4 },
{ 8166, 10, -4 },
{ 19381, 10, -4 },
{ -30765, 10, -4 },
{ -34007, 10, -4 },
{ -963, 10, -3 },
{ -12872, 10, -4 },
{ -419, 10, -3 },
{ -7665, 10, -4 },
{ -6264, 10, -4 },
{ -24166, 10, -4 },
{ 28466, 10, -4 },
{ -56566, 10, -4 },
{ -32266, 10, -4 },
{ 44666, 10, -4 },
{ 51935, 10, -4 },
{ 49666, 10, -4 },
{ 41197, 10, -4 },
{ -34592, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wavy,
wavy,
wedge-down,
wedge-down,
wavy,
wedge-down,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
19,
19,
20,
20,
21,
21,
22,
22,
23,
24,
25,
26,
27,
28,
30,
34,
35,
37,
38
},
aid2 {
33,
34,
35,
36,
33,
40,
36,
39,
5,
6,
31,
19,
7,
32,
20,
38,
37,
39,
40
}
}
}
}
}
},
charge -1,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2012.05.21"
},
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 { 125, 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 16
},
{
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 6
},
{
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 10
},
{
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 '00000371E07BBE030000000000000000000000000001224000002040
00000000000000000000001E00100820000C14E18006030003C007108842215650808000000002
000800010800408310020081000E40000F17221300C0F030020000000000000000000000000000
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,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-tetrah
ydrofuran-2-yl]methoxy-hydroxy-phosphoryl]
[(2R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)tetrahydrofuran-2-yl]
methyl 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,5R)-5-(2,4-dioxo-1-pyrimidinyl)-3,4-dihydroxy-2-oxol
anyl]methoxy-hydroxyphosphoryl]
[(2R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo-1-pyrimidinyl)-2-oxolanyl]methyl
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,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-di
hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]
[(2R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2
-yl]methyl 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,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-
2-yl]methoxy-hydroxyphosphoryl]
[(2R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl
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,5R)-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis
(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]
[(2R,5R)-5-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-3-oxidanyl-oxolan-
2-yl]methyl 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,5R)-5-(2,4-diketo-5-methyl-pyrimidin-1-yl)-3-hydroxy-
tetrahydrofuran-2-yl]methyl
[[(2R,5R)-5-(2,4-diketopyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]met
hoxy-hydroxy-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/C19H26N4O16P2/c1-8-5-23(19(30)21-16(8)28)13-4-9(2
4)10(37-13)6-35-40(31,32)39-41(33,34)36-7-11-14(26)15(27)17(38-11)22-3-2-12(25
)20-18(22)29/h2-3,5,9-11,13-15,17,24,26-27H,4,6-7H2,1H3,(H,31,32)(H,33,34)(H,2
0,25,29)(H,21,28,30)/p-1/t9?,10-,11-,13-,14?,15?,17-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "BYUQPQISONFFIK-CSIQTGDFSA-M"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { -56, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "627.07407972"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C19H25N4O16P2-"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "627.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)([O-])OP(=O)(O)OCC3C(C(
C(O3)N4C=CC(=O)NC4=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 "CC1=CN(C(=O)NC1=O)[C@H]2CC([C@H](O2)COP(=O)([O-])OP(=O)(O)
OC[C@@H]3C(C([C@@H](O3)N4C=CC(=O)NC4=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 { 283, 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 "627.07407972"
}
},
count {
heavy-atom 41,
atom-chiral 7,
atom-chiral-def 4,
atom-chiral-undef 3,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}