PC-Compounds ::= {
{
id {
id cid 451388
},
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
},
element {
p,
p,
p,
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,
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,
3,
3,
4,
4,
5,
5,
6,
6,
7,
8,
10,
12,
14,
16,
17,
19,
19,
19,
20,
20,
20,
21,
21,
21,
22,
22,
23,
23,
24,
25,
25,
26,
26,
28,
28,
30,
30,
30
},
aid2 {
7,
9,
10,
11,
9,
13,
14,
15,
13,
16,
17,
18,
23,
24,
21,
37,
22,
38,
25,
27,
44,
29,
45,
46,
47,
24,
26,
27,
27,
29,
40,
22,
23,
31,
24,
32,
25,
33,
34,
35,
36,
28,
39,
29,
30,
41,
42,
43
},
order {
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
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,
double,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 21,
above 5,
top 22,
bottom 23,
below 31,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 22,
above 6,
top 24,
bottom 21,
below 32,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 23,
above 4,
top 21,
bottom 25,
below 33,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 24,
above 4,
top 19,
bottom 22,
below 34,
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
},
conformers {
{
x {
{ 68909, 10, -4 },
{ 84732, 10, -4 },
{ 100555, 10, -4 },
{ 50298, 10, -4 },
{ 3133, 10, -3 },
{ 24608, 10, -4 },
{ 63031, 10, -4 },
{ 59529, 10, -4 },
{ 74787, 10, -4 },
{ 76999, 10, -4 },
{ 60819, 10, -4 },
{ 42208, 10, -4 },
{ 94677, 10, -4 },
{ 85778, 10, -4 },
{ 83687, 10, -4 },
{ 106433, 10, -4 },
{ 108645, 10, -4 },
{ 92465, 10, -4 },
{ 42208, 10, -4 },
{ 50868, 10, -4 },
{ 37208, 10, -4 },
{ 34118, 10, -4 },
{ 47208, 10, -4 },
{ 42208, 10, -4 },
{ 53086, 10, -4 },
{ 33548, 10, -4 },
{ 50868, 10, -4 },
{ 33548, 10, -4 },
{ 42208, 10, -4 },
{ 24888, 10, -4 },
{ 31085, 10, -4 },
{ 29734, 10, -4 },
{ 53332, 10, -4 },
{ 36684, 10, -4 },
{ 47514, 10, -4 },
{ 54795, 10, -4 },
{ 33852, 10, -4 },
{ 2, 10, 0 },
{ 28179, 10, -4 },
{ 56238, 10, -4 },
{ 27988, 10, -4 },
{ 19518, 10, -4 },
{ 21788, 10, -4 },
{ 76351, 10, -4 },
{ 80762, 10, -4 },
{ 112599, 10, -4 },
{ 107997, 10, -4 }
},
y {
{ -24172, 10, -4 },
{ -31217, 10, -4 },
{ -38262, 10, -4 },
{ 474, 10, -4 },
{ -17127, 10, -4 },
{ 3564, 10, -4 },
{ -16082, 10, -4 },
{ 16352, 10, -4 },
{ -32262, 10, -4 },
{ -18294, 10, -4 },
{ -3005, 10, -3 },
{ 46352, 10, -4 },
{ -30171, 10, -4 },
{ -41162, 10, -4 },
{ -21271, 10, -4 },
{ -46352, 10, -4 },
{ -32384, 10, -4 },
{ -44139, 10, -4 },
{ 16352, 10, -4 },
{ 31352, 10, -4 },
{ -9037, 10, -4 },
{ 474, 10, -4 },
{ -9037, 10, -4 },
{ 6352, 10, -4 },
{ -17127, 10, -4 },
{ 21352, 10, -4 },
{ 21352, 10, -4 },
{ 31352, 10, -4 },
{ 36352, 10, -4 },
{ 36352, 10, -4 },
{ -8067, 10, -4 },
{ -391, 10, -3 },
{ -8067, 10, -4 },
{ 9166, 10, -4 },
{ -19845, 10, -4 },
{ -23087, 10, -4 },
{ -22791, 10, -4 },
{ -585, 10, -4 },
{ 18252, 10, -4 },
{ 34452, 10, -4 },
{ 41721, 10, -4 },
{ 39452, 10, -4 },
{ 30982, 10, -4 },
{ -12128, 10, -4 },
{ -44806, 10, -4 },
{ -45704, 10, -4 },
{ -26218, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
wedge-up,
wedge-down,
wedge-down,
aromatic,
aromatic
},
aid1 {
19,
19,
20,
20,
21,
22,
23,
24,
26,
28
},
aid2 {
26,
27,
27,
29,
5,
6,
25,
19,
28,
29
}
}
}
}
}
},
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 { 884, 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 15
},
{
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 7
},
{
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 '00000371E0733C030000000000000000000000000001200000002000
00000000000000000000001E00100820000C14E18006030003C007108842015650808000000000
000000010800408310020081000E40000F07221300C0F030020000000000000000000000000000
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)-3,4-dihydroxy-5-(5-methyl-2,4-dioxo-pyrimi
din-1-yl)tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] phosphono 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 "[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(5-methyl-2,4-dioxo-1-pyri
midinyl)-2-oxolanyl]methoxy-hydroxyphosphoryl] phosphono 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 "[[(2R,3S,4R,5R)-3,4-dihydroxy-
5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]
phosphono 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 "[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(5-methyl-2,4-dioxopyrimid
in-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono 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 "[[(2R,3S,4R,5R)-5-[5-methyl-2,4-bis(oxidanylidene)pyrimidi
n-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono
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 "[[(2R,3S,4R,5R)-5-(2,4-diketo-5-methyl-pyrimidin-1-yl)-3,4
-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] phosphono 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/C10H17N2O15P3/c1-4-2-12(10(16)11-8(4)15)9-7(14)6(
13)5(25-9)3-24-29(20,21)27-30(22,23)26-28(17,18)19/h2,5-7,9,13-14H,3H2,1H3,(H,
20,21)(H,22,23)(H,11,15,16)(H2,17,18,19)/t5-,6-,7-,9-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "RZCIEJXAILMSQK-JXOAFFINSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { -58, 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 "497.98417883"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C10H17N2O15P3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "498.17"
},
{
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)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OP(=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 "CC1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O
P(=O)(O)OP(=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 { 259, 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 "497.98417883"
}
},
count {
heavy-atom 30,
atom-chiral 4,
atom-chiral-def 4,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}