PC-Compounds ::= {
{
id {
id cid 443210
},
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
},
element {
p,
p,
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,
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,
h
}
},
bonds {
aid1 {
1,
1,
1,
1,
2,
2,
2,
2,
3,
3,
4,
4,
5,
5,
6,
7,
7,
8,
8,
9,
9,
10,
11,
11,
13,
14,
15,
18,
19,
19,
19,
20,
20,
20,
21,
21,
21,
22,
22,
23,
23,
23,
24,
25,
25,
25,
26,
26,
27,
27,
28,
28,
29,
30,
30,
31,
31,
32,
32,
34,
34,
36,
36,
36
},
aid2 {
6,
12,
13,
16,
10,
12,
15,
17,
22,
24,
28,
29,
21,
51,
29,
25,
52,
26,
53,
27,
55,
30,
31,
57,
61,
33,
62,
35,
24,
32,
33,
33,
35,
56,
22,
23,
37,
30,
38,
24,
39,
40,
41,
26,
27,
42,
28,
43,
29,
44,
31,
45,
46,
47,
48,
49,
50,
34,
54,
35,
36,
58,
59,
60
},
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,
double,
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,
single,
double,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 21,
above 5,
top 23,
bottom 22,
below 37,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 22,
above 3,
top 21,
bottom 30,
below 38,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 24,
above 3,
top 19,
bottom 23,
below 41,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 25,
above 7,
top 26,
bottom 27,
below 42,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 26,
above 8,
top 25,
bottom 28,
below 43,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 27,
above 9,
top 29,
bottom 25,
below 44,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 28,
above 4,
top 26,
bottom 31,
below 45,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 29,
above 4,
top 27,
bottom 6,
below 46,
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,
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
},
conformers {
{
x {
{ 6001, 10, -3 },
{ 68671, 10, -4 },
{ 87036, 10, -4 },
{ 4269, 10, -3 },
{ 97206, 10, -4 },
{ 6001, 10, -3 },
{ 4269, 10, -3 },
{ 25369, 10, -4 },
{ 6001, 10, -3 },
{ 77331, 10, -4 },
{ 25369, 10, -4 },
{ 6001, 10, -3 },
{ 7001, 10, -3 },
{ 116708, 10, -4 },
{ 63671, 10, -4 },
{ 5001, 10, -3 },
{ 73671, 10, -4 },
{ 113087, 10, -4 },
{ 100885, 10, -4 },
{ 114898, 10, -4 },
{ 95127, 10, -4 },
{ 85991, 10, -4 },
{ 101818, 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 },
{ 95007, 10, -4 },
{ 11083, 10, -3 },
{ 99075, 10, -4 },
{ 10902, 10, -3 },
{ 93197, 10, -4 },
{ 101115, 10, -4 },
{ 80791, 10, -4 },
{ 105967, 10, -4 },
{ 106834, 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 },
{ 3732, 10, -3 },
{ 2, 10, 0 },
{ 88841, 10, -4 },
{ 6001, 10, -3 },
{ 121064, 10, -4 },
{ 2, 10, 0 },
{ 98213, 10, -4 },
{ 89553, 10, -4 },
{ 88181, 10, -4 },
{ 7311, 10, -3 },
{ 57471, 10, -4 }
},
y {
{ -20233, 10, -4 },
{ -5233, 10, -4 },
{ 24712, 10, -4 },
{ -30233, 10, -4 },
{ 918, 10, -4 },
{ -30233, 10, -4 },
{ -60233, 10, -4 },
{ -50233, 10, -4 },
{ -50233, 10, -4 },
{ -233, 10, -4 },
{ -20233, 10, -4 },
{ -10233, 10, -4 },
{ -20233, 10, -4 },
{ 28882, 10, -4 },
{ 3427, 10, -4 },
{ -20233, 10, -4 },
{ -13893, 10, -4 },
{ 63333, 10, -4 },
{ 35927, 10, -4 },
{ 46108, 10, -4 },
{ 107, 10, -2 },
{ 14767, 10, -4 },
{ 18131, 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 },
{ 44017, 10, -4 },
{ 36972, 10, -4 },
{ 53152, 10, -4 },
{ 54198, 10, -4 },
{ 61242, 10, -4 },
{ 9095, 10, -4 },
{ 18144, 10, -4 },
{ 13524, 10, -4 },
{ 21775, 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 },
{ -63333, 10, -4 },
{ -47133, 10, -4 },
{ 43369, 10, -4 },
{ -56433, 10, -4 },
{ 46756, 10, -4 },
{ -17133, 10, -4 },
{ 64887, 10, -4 },
{ 66258, 10, -4 },
{ 57598, 10, -4 },
{ -25602, 10, -4 },
{ 3427, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
wedge-up,
wedge-up,
wedge-up,
wedge-down,
wedge-down,
wedge-up,
wedge-down,
aromatic,
aromatic
},
aid1 {
19,
19,
20,
20,
21,
22,
24,
25,
26,
27,
28,
29,
32,
34
},
aid2 {
32,
33,
33,
35,
5,
30,
19,
7,
8,
9,
31,
6,
34,
35
}
}
}
}
}
},
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 { 978, 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 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 8
},
{
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 '00000371E07B3E030000000000000000000000000001200000002440
00000000000000000000001E00100820000C14F18007030803C007108842015650808000000000
000000010800409110020081000E40000F07220700C1F070060000000000000000000000000000
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 "[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo-pyri
midin-1-yl)tetrahydrofuran-2-yl]methoxy]phosphoryl]
[(2R,3R,4S,5S,6R)-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 "[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo-1-py
rimidinyl)-2-oxolanyl]methoxy]phosphoryl]
[(2R,3R,4S,5S,6R)-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 "[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-
methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]
[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydr
oxymethyl)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 "[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrim
idin-1-yl)oxolan-2-yl]methoxy]phosphoryl]
[(2R,3R,4S,5S,6R)-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 "[(2R,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)ox
an-2-yl]
[[(2R,3S,5R)-5-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-3-oxidanyl-oxo
lan-2-yl]methoxy-oxidanyl-phosphoryl] 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,5R)-5-(2,4-diketo-5-methyl-pyrimidin-1-yl)-3-hydr
oxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]
[(2R,3R,4S,5S,6R)-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/C16H26N2O16P2/c1-6-3-18(16(25)17-14(6)24)10-2-7(2
0)9(31-10)5-30-35(26,27)34-36(28,29)33-15-13(23)12(22)11(21)8(4-19)32-15/h3,7-
13,15,19-23H,2,4-5H2,1H3,(H,26,27)(H,28,29)(H,17,24,25)/t7-,8+,9+,10+,11+,12-,
13+,15+/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "YSYKRGRSMLTJNL-URARBOGNSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { -55, 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 "564.07575674"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C16H26N2O16P2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "564.3"
},
{
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)OC3C(C(C(C(
O3)CO)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]2C[C@@H]([C@H](O2)COP(=O)(O)OP(=O)(
O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)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 { 271, 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 "564.07575674"
}
},
count {
heavy-atom 36,
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
}
}
}