PC-Compounds ::= {
{
id {
id cid 53477679
},
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
},
element {
p,
p,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
n,
n,
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
}
},
bonds {
aid1 {
1,
1,
1,
1,
2,
2,
2,
2,
3,
3,
4,
4,
5,
5,
6,
6,
7,
8,
9,
9,
10,
10,
11,
11,
13,
13,
14,
15,
16,
19,
20,
20,
20,
21,
21,
21,
22,
22,
22,
23,
23,
24,
24,
25,
26,
26,
26,
27,
27,
28,
28,
29,
29,
30,
31,
31,
32,
32,
34,
34,
35,
35
},
aid2 {
7,
12,
15,
17,
8,
12,
16,
18,
24,
25,
29,
30,
22,
50,
23,
51,
30,
31,
26,
53,
27,
54,
28,
55,
32,
58,
33,
59,
60,
36,
25,
33,
34,
33,
36,
56,
23,
24,
37,
25,
38,
31,
39,
40,
27,
28,
41,
29,
42,
30,
43,
32,
44,
45,
46,
47,
48,
49,
35,
52,
36,
57
},
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,
single,
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
}
},
stereo {
tetrahedral {
center 22,
above 5,
top 24,
bottom 23,
below 37,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 23,
above 6,
top 22,
bottom 25,
below 38,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 24,
above 3,
top 31,
bottom 22,
below 39,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 25,
above 3,
top 23,
bottom 20,
below 40,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 26,
above 9,
top 28,
bottom 27,
below 41,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 27,
above 10,
top 29,
bottom 26,
below 42,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 28,
above 11,
top 26,
bottom 30,
below 43,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 29,
above 4,
top 32,
bottom 27,
below 44,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 30,
above 4,
top 7,
bottom 28,
below 45,
parity any,
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
},
conformers {
{
x {
{ 6001, 10, -3 },
{ 68671, 10, -4 },
{ 87036, 10, -4 },
{ 4269, 10, -3 },
{ 97206, 10, -4 },
{ 111763, 10, -4 },
{ 6001, 10, -3 },
{ 77331, 10, -4 },
{ 4269, 10, -3 },
{ 25369, 10, -4 },
{ 6001, 10, -3 },
{ 6001, 10, -3 },
{ 25369, 10, -4 },
{ 116708, 10, -4 },
{ 7001, 10, -3 },
{ 63671, 10, -4 },
{ 5001, 10, -3 },
{ 73671, 10, -4 },
{ 113087, 10, -4 },
{ 100885, 10, -4 },
{ 114898, 10, -4 },
{ 95127, 10, -4 },
{ 101818, 10, -4 },
{ 85991, 10, -4 },
{ 96818, 10, -4 },
{ 4269, 10, -3 },
{ 3403, 10, -3 },
{ 5135, 10, -3 },
{ 3403, 10, -3 },
{ 5135, 10, -3 },
{ 77331, 10, -4 },
{ 25369, 10, -4 },
{ 11083, 10, -3 },
{ 95007, 10, -4 },
{ 99075, 10, -4 },
{ 10902, 10, -3 },
{ 101115, 10, -4 },
{ 105195, 10, -4 },
{ 80791, 10, -4 },
{ 92916, 10, -4 },
{ 3732, 10, -3 },
{ 3403, 10, -3 },
{ 5135, 10, -3 },
{ 3403, 10, -3 },
{ 5135, 10, -3 },
{ 7521, 10, -3 },
{ 71225, 10, -4 },
{ 19264, 10, -4 },
{ 23249, 10, -4 },
{ 103102, 10, -4 },
{ 114285, 10, -4 },
{ 88841, 10, -4 },
{ 3732, 10, -3 },
{ 2, 10, 0 },
{ 6001, 10, -3 },
{ 121064, 10, -4 },
{ 9543, 10, -3 },
{ 2, 10, 0 },
{ 7311, 10, -3 },
{ 57471, 10, -4 }
},
y {
{ -20233, 10, -4 },
{ -5233, 10, -4 },
{ 24712, 10, -4 },
{ -30233, 10, -4 },
{ 918, 10, -4 },
{ 17086, 10, -4 },
{ -30233, 10, -4 },
{ -233, 10, -4 },
{ -60233, 10, -4 },
{ -50233, 10, -4 },
{ -50233, 10, -4 },
{ -10233, 10, -4 },
{ -20233, 10, -4 },
{ 28882, 10, -4 },
{ -20233, 10, -4 },
{ 3427, 10, -4 },
{ -20233, 10, -4 },
{ -13893, 10, -4 },
{ 63333, 10, -4 },
{ 35927, 10, -4 },
{ 46108, 10, -4 },
{ 107, 10, -2 },
{ 18131, 10, -4 },
{ 14767, 10, -4 },
{ 26791, 10, -4 },
{ -50233, 10, -4 },
{ -45233, 10, -4 },
{ -45233, 10, -4 },
{ -35233, 10, -4 },
{ -35233, 10, -4 },
{ 9767, 10, -4 },
{ -30233, 10, -4 },
{ 36972, 10, -4 },
{ 44017, 10, -4 },
{ 53152, 10, -4 },
{ 54198, 10, -4 },
{ 9095, 10, -4 },
{ 23331, 10, -4 },
{ 18144, 10, -4 },
{ 3161, 10, -3 },
{ -53333, 10, -4 },
{ -51433, 10, -4 },
{ -51433, 10, -4 },
{ -29033, 10, -4 },
{ -29033, 10, -4 },
{ 15593, 10, -4 },
{ 869, 10, -3 },
{ -29156, 10, -4 },
{ -36059, 10, -4 },
{ -998, 10, -4 },
{ 11422, 10, -4 },
{ 43369, 10, -4 },
{ -63333, 10, -4 },
{ -47133, 10, -4 },
{ -56433, 10, -4 },
{ 46756, 10, -4 },
{ 58168, 10, -4 },
{ -17133, 10, -4 },
{ -25602, 10, -4 },
{ 3427, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
wedge-up,
wedge-down,
wedge-down,
wedge-down,
wedge-up,
wedge-up,
wedge-down,
wavy,
aromatic,
aromatic
},
aid1 {
20,
20,
21,
21,
22,
23,
24,
25,
26,
27,
28,
29,
30,
34,
35
},
aid2 {
33,
34,
33,
36,
5,
6,
31,
20,
9,
10,
11,
32,
7,
35,
36
}
}
}
}
}
},
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 { 964, 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 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 9
},
{
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 9
},
{
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 '00000371E0733E030000000000000000000000000001200000002440
00000000000000000000001E00100820000814F18007010803C007108840215650808000000002
000800000800409310020080000E40000F17221700C1F070060000000000000000000000000000
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 "[[(2S,3R,4S,5S)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-
tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]
[(3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]
hydrogen phosphate"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "[[(2S,3R,4S,5S)-5-(2,4-dioxo-1-pyrimidinyl)-3,4-dihydroxy-
2-oxolanyl]methoxy-hydroxyphosphoryl]
[(3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl] hydrogen 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 "[[(2S,3R,4S,5S)-5-(2,4-dioxopy
rimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]
[(3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)
oxan-2-yl] hydrogen 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 "[[(2S,3R,4S,5S)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyo
xolan-2-yl]methoxy-hydroxyphosphoryl]
[(3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen 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 "[[(2S,3R,4S,5S)-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3
,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]
[(3S,4R,5R,6S)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl] hydrogen
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 "[[(2S,3R,4S,5S)-5-(2,4-diketopyrimidin-1-yl)-3,4-dihydroxy
-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]
[(3S,4R,5R,6S)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl] hydrogen
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/C15H24N2O17P2/c18-3-5-8(20)10(22)12(24)14(32-5)33
-36(28,29)34-35(26,27)30-4-6-9(21)11(23)13(31-6)17-2-1-7(19)16-15(17)25/h1-2,5
-6,8-14,18,20-24H,3-4H2,(H,26,27)(H,28,29)(H,16,19,25)/t5-,6-,8-,9-,10+,11-,12
-,13-,14?/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "HSCJRCZFDFQWRP-LPTOLDDLSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { -63, 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 "566.05502130"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C15H24N2O17P2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "566.30"
},
{
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)NC1=O)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OC3C(C(C(C(
O3)CO)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)NC1=O)[C@@H]2[C@H]([C@H]([C@@H](O2)COP(=O)(O)OP
(=O)(O)OC3[C@H]([C@@H]([C@H]([C@@H](O3)CO)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 { 292, 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 "566.05502130"
}
},
count {
heavy-atom 36,
atom-chiral 9,
atom-chiral-def 8,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}