PC-Compounds ::= {
{
id {
id cid 68824382
},
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
},
element {
p,
o,
o,
o,
o,
o,
o,
o,
o,
n,
n,
c,
c,
c,
c,
c,
c,
c,
c,
c,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
},
charge {
{
aid 1,
value 1
}
}
},
bonds {
aid1 {
1,
1,
1,
2,
2,
3,
3,
4,
4,
5,
6,
7,
8,
10,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
14,
15,
15,
16,
16,
18,
18,
19,
19
},
aid2 {
5,
8,
9,
14,
15,
12,
27,
13,
28,
16,
17,
20,
32,
14,
17,
18,
17,
20,
30,
13,
14,
21,
15,
22,
23,
16,
24,
25,
26,
19,
29,
20,
31
},
order {
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 12,
above 3,
top 13,
bottom 14,
below 21,
parity any,
type tetrahedral
},
tetrahedral {
center 13,
above 4,
top 12,
bottom 15,
below 22,
parity any,
type tetrahedral
},
tetrahedral {
center 14,
above 2,
top 12,
bottom 10,
below 23,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 2,
top 16,
bottom 13,
below 24,
parity counterclockwise,
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
},
conformers {
{
x {
{ 68909, 10, -4 },
{ 50298, 10, -4 },
{ 24608, 10, -4 },
{ 3133, 10, -3 },
{ 63031, 10, -4 },
{ 59529, 10, -4 },
{ 42208, 10, -4 },
{ 78854, 10, -4 },
{ 64842, 10, -4 },
{ 42208, 10, -4 },
{ 50868, 10, -4 },
{ 34118, 10, -4 },
{ 37208, 10, -4 },
{ 42208, 10, -4 },
{ 47208, 10, -4 },
{ 53086, 10, -4 },
{ 50868, 10, -4 },
{ 33548, 10, -4 },
{ 33548, 10, -4 },
{ 42208, 10, -4 },
{ 33148, 10, -4 },
{ 40023, 10, -4 },
{ 36684, 10, -4 },
{ 53332, 10, -4 },
{ 47514, 10, -4 },
{ 54795, 10, -4 },
{ 2, 10, 0 },
{ 33852, 10, -4 },
{ 28179, 10, -4 },
{ 56238, 10, -4 },
{ 28179, 10, -4 },
{ 82499, 10, -4 }
},
y {
{ -30694, 10, -4 },
{ -6048, 10, -4 },
{ -2958, 10, -4 },
{ -23649, 10, -4 },
{ -22604, 10, -4 },
{ 9829, 10, -4 },
{ 3983, 10, -3 },
{ -29649, 10, -4 },
{ -3983, 10, -3 },
{ 9829, 10, -4 },
{ 2483, 10, -3 },
{ -6048, 10, -4 },
{ -15559, 10, -4 },
{ -171, 10, -4 },
{ -15559, 10, -4 },
{ -23649, 10, -4 },
{ 1483, 10, -3 },
{ 1483, 10, -3 },
{ 2483, 10, -3 },
{ 2983, 10, -3 },
{ 75, 10, -4 },
{ -21083, 10, -4 },
{ 2644, 10, -4 },
{ -14589, 10, -4 },
{ -26367, 10, -4 },
{ -29609, 10, -4 },
{ -7107, 10, -4 },
{ -29313, 10, -4 },
{ 1173, 10, -3 },
{ 2793, 10, -3 },
{ 2793, 10, -3 },
{ -34665, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
wavy,
wavy,
wedge-up,
wedge-up,
aromatic,
aromatic
},
aid1 {
10,
10,
11,
11,
12,
13,
14,
15,
18,
19
},
aid2 {
17,
18,
17,
20,
3,
4,
10,
16,
19,
20
}
}
}
}
}
},
charge 1,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2012.11.26"
},
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 { 469, 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 8
},
{
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 4
},
{
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 4
},
{
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 '00000371C0733C020000000000000000000000000001200000002000
00000000000000000000001E00100820000814E18006010003C007108840215650808000000002
000800000800408310020080000E40000F17221300C0F030020000000000000000000000000000
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,5S)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-tetrahy
drofuran-2-yl]methoxy-hydroxy-oxo-phosphonium"
},
{
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,5S)-5-(2,4-dioxo-1-pyrimidinyl)-3,4-dihydroxy-2-oxola
nyl]methoxy-hydroxy-oxophosphonium"
},
{
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,5S)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dih
ydroxyoxolan-2-yl]methoxy-hydroxy-oxophosphanium"
},
{
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,5S)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2
-yl]methoxy-hydroxy-oxophosphanium"
},
{
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,5S)-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(
oxidanyl)oxolan-2-yl]methoxy-oxidanyl-oxidanylidene-phosphanium"
},
{
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,5S)-5-(2,4-diketopyrimidin-1-yl)-3,4-dihydroxy-tetrah
ydrofuran-2-yl]methoxy-hydroxy-keto-phosphonium"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C9H11N2O8P/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(1
9-8)3-18-20(16)17/h1-2,4,6-8,13-14H,3H2,(H-,10,12,15,16,17)/p+1/t4-,6?,7?,8-/m
0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "ZQOOIGMPVJIWJF-VEPOLHSPSA-O"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { -24, 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 "307.03312734"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C9H12N2O8P+"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "307.17"
},
{
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)CO[P+](=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]2C(C([C@@H](O2)CO[P+](=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 { 146, 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 "307.03312734"
}
},
count {
heavy-atom 20,
atom-chiral 4,
atom-chiral-def 2,
atom-chiral-undef 2,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}