PC-Compounds ::= {
{
id {
id cid 57496918
},
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,
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,
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,
3,
3,
4,
5,
5,
6,
7,
7,
8,
8,
9,
9,
10,
12,
13,
14,
15,
16,
16,
16,
17,
17,
17,
18,
18,
18,
19,
19,
19,
20,
20,
20,
21,
21,
22,
22,
23,
24,
24,
24,
25,
25,
26,
26,
27,
28,
28,
29,
29,
31,
31,
33,
33,
34,
34,
35,
35
},
aid2 {
4,
6,
10,
11,
22,
23,
24,
27,
20,
21,
50,
28,
25,
51,
26,
52,
29,
55,
58,
30,
32,
36,
37,
23,
30,
31,
27,
32,
33,
30,
36,
56,
32,
37,
59,
21,
22,
38,
23,
39,
29,
40,
41,
25,
28,
42,
26,
43,
27,
44,
45,
46,
47,
48,
49,
34,
53,
35,
54,
36,
57,
37,
60
},
order {
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
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,
double,
single,
double,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 20,
above 4,
top 21,
bottom 22,
below 38,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 21,
above 5,
top 23,
bottom 20,
below 39,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 22,
above 2,
top 29,
bottom 20,
below 40,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 23,
above 2,
top 16,
bottom 21,
below 41,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 24,
above 3,
top 25,
bottom 28,
below 42,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 25,
above 7,
top 24,
bottom 26,
below 43,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 26,
above 8,
top 27,
bottom 25,
below 44,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 27,
above 3,
top 17,
bottom 26,
below 45,
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
},
conformers {
{
x {
{ 35617, 10, -4 },
{ 50518, 10, -4 },
{ 32874, 10, -4 },
{ 3155, 10, -3 },
{ 24827, 10, -4 },
{ 39684, 10, -4 },
{ 55087, 10, -4 },
{ 57361, 10, -4 },
{ 63251, 10, -4 },
{ 26482, 10, -4 },
{ 44753, 10, -4 },
{ 59748, 10, -4 },
{ 20544, 10, -4 },
{ 42428, 10, -4 },
{ 31249, 10, -4 },
{ 42428, 10, -4 },
{ 37486, 10, -4 },
{ 51088, 10, -4 },
{ 25896, 10, -4 },
{ 37428, 10, -4 },
{ 34338, 10, -4 },
{ 47428, 10, -4 },
{ 42428, 10, -4 },
{ 37874, 10, -4 },
{ 47656, 10, -4 },
{ 48701, 10, -4 },
{ 39565, 10, -4 },
{ 33807, 10, -4 },
{ 53306, 10, -4 },
{ 51088, 10, -4 },
{ 33767, 10, -4 },
{ 27976, 10, -4 },
{ 44918, 10, -4 },
{ 33767, 10, -4 },
{ 42839, 10, -4 },
{ 42428, 10, -4 },
{ 33328, 10, -4 },
{ 31304, 10, -4 },
{ 33368, 10, -4 },
{ 53551, 10, -4 },
{ 36903, 10, -4 },
{ 31682, 10, -4 },
{ 53444, 10, -4 },
{ 48376, 10, -4 },
{ 33577, 10, -4 },
{ 295, 10, -2 },
{ 28667, 10, -4 },
{ 47733, 10, -4 },
{ 55014, 10, -4 },
{ 20219, 10, -4 },
{ 60984, 10, -4 },
{ 6273, 10, -3 },
{ 28398, 10, -4 },
{ 50814, 10, -4 },
{ 66895, 10, -4 },
{ 56457, 10, -4 },
{ 28398, 10, -4 },
{ 21466, 10, -4 },
{ 2, 10, 0 },
{ 47446, 10, -4 }
},
y {
{ 4482, 10, -4 },
{ 31218, 10, -4 },
{ -30539, 10, -4 },
{ 13618, 10, -4 },
{ 34309, 10, -4 },
{ -4653, 10, -4 },
{ -17267, 10, -4 },
{ -38903, 10, -4 },
{ 14663, 10, -4 },
{ 415, 10, -4 },
{ 855, 10, -3 },
{ 47096, 10, -4 },
{ -44151, 10, -4 },
{ 77096, 10, -4 },
{ -77096, 10, -4 },
{ 47096, 10, -4 },
{ -47752, 10, -4 },
{ 62096, 10, -4 },
{ -60624, 10, -4 },
{ 21708, 10, -4 },
{ 31218, 10, -4 },
{ 21708, 10, -4 },
{ 37096, 10, -4 },
{ -21879, 10, -4 },
{ -23958, 10, -4 },
{ -33903, 10, -4 },
{ -3797, 10, -3 },
{ -12743, 10, -4 },
{ 13618, 10, -4 },
{ 52096, 10, -4 },
{ 52096, 10, -4 },
{ -50842, 10, -4 },
{ -54443, 10, -4 },
{ 62096, 10, -4 },
{ -64225, 10, -4 },
{ 67096, 10, -4 },
{ -67315, 10, -4 },
{ 22678, 10, -4 },
{ 37342, 10, -4 },
{ 22678, 10, -4 },
{ 39911, 10, -4 },
{ -21554, 10, -4 },
{ -2618, 10, -3 },
{ -40095, 10, -4 },
{ -39575, 10, -4 },
{ -8283, 10, -4 },
{ -1621, 10, -3 },
{ 109, 10, -2 },
{ 7658, 10, -4 },
{ 3016, 10, -3 },
{ -19182, 10, -4 },
{ -35803, 10, -4 },
{ 48996, 10, -4 },
{ -52527, 10, -4 },
{ 9647, 10, -4 },
{ 65196, 10, -4 },
{ 65196, 10, -4 },
{ 4059, 10, -4 },
{ -6254, 10, -3 },
{ -68373, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
wedge-up,
wedge-up,
wedge-down,
wedge-down,
wedge-down,
wedge-up,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
16,
16,
17,
17,
18,
18,
19,
19,
20,
21,
22,
23,
24,
25,
26,
27,
31,
33,
34,
35
},
aid2 {
30,
31,
32,
33,
30,
36,
32,
37,
4,
5,
29,
16,
28,
7,
8,
17,
34,
35,
36,
37
}
}
}
}
}
},
charge 0,
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 { 107, 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 14
},
{
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 '00000371E07BBC020000000000000000000000000001224000002040
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 "[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-t
etrahydrofuran-2-yl]methyl
[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)tetrahy
drofuran-3-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 "[(2R,3R,4R,5R)-5-(2,4-dioxo-1-pyrimidinyl)-3,4-dihydroxy-2
-oxolanyl]methyl
[(2S,3S,4R,5R)-5-(2,4-dioxo-1-pyrimidinyl)-4-hydroxy-2-(hydroxymethyl)-3-oxol
anyl] 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,3R,4R,5R)-5-(2,4-dioxopyr
imidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl
[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydr
oxy-2-(hydroxymethyl)oxolan-3-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 "[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyox
olan-2-yl]methyl
[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-
3-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 "[(2R,3R,4R,5R)-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,
4-bis(oxidanyl)oxolan-2-yl]methyl
[(2S,3S,4R,5R)-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-2-(hydroxymethyl)-4-o
xidanyl-oxolan-3-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 "[(2R,3R,4R,5R)-5-(2,4-diketopyrimidin-1-yl)-3,4-dihydroxy-
tetrahydrofuran-2-yl]methyl
[(2S,3S,4R,5R)-5-(2,4-diketopyrimidin-1-yl)-4-hydroxy-2-methylol-tetrahydrofu
ran-3-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/C18H23N4O14P/c23-5-7-14(13(28)16(34-7)22-4-2-10(2
5)20-18(22)30)36-37(31,32)33-6-8-11(26)12(27)15(35-8)21-3-1-9(24)19-17(21)29/h
1-4,7-8,11-16,23,26-28H,5-6H2,(H,31,32)(H,19,24,29)(H,20,25,30)/t7-,8+,11-,12+
,13+,14+,15+,16+/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "KXSPLNAXPMVUEC-XRBRFOBKSA-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 "550.09483842"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C18H23N4O14P"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "550.4"
},
{
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)NC1=O)C2C(C(C(O2)COP(=O)(O)OC3C(OC(C3O)N4C=CC(=
O)NC4=O)CO)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)O[C
@@H]3[C@@H](O[C@H]([C@@H]3O)N4C=CC(=O)NC4=O)CO)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 { 254, 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 "550.09483842"
}
},
count {
heavy-atom 37,
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 1,
tautomers -1
}
}
}