PC-Compounds ::= {
{
id {
id cid 71459957
},
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,
63,
64,
65,
66,
67,
68,
69,
70,
71,
72,
73,
74,
75,
76,
77,
78,
79,
80
},
element {
p,
p,
p,
p,
p,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
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,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
1,
1,
2,
2,
2,
2,
3,
3,
3,
3,
4,
4,
4,
4,
5,
5,
5,
5,
6,
6,
7,
7,
8,
8,
9,
9,
10,
10,
11,
11,
12,
13,
14,
15,
18,
19,
22,
23,
26,
27,
30,
32,
32,
32,
33,
33,
33,
34,
34,
34,
35,
35,
35,
36,
36,
36,
37,
37,
37,
38,
38,
39,
39,
40,
40,
41,
41,
42,
43,
44,
44,
45,
45,
48,
48,
49,
49,
50,
50,
51,
51
},
aid2 {
12,
16,
18,
20,
13,
17,
19,
21,
16,
24,
26,
28,
17,
25,
27,
29,
24,
25,
30,
31,
40,
42,
41,
43,
36,
66,
37,
67,
38,
68,
39,
69,
44,
45,
46,
47,
76,
77,
52,
53,
78,
79,
80,
42,
46,
48,
43,
47,
49,
46,
52,
72,
47,
53,
73,
38,
40,
54,
39,
41,
55,
42,
56,
43,
57,
44,
58,
45,
59,
60,
61,
62,
63,
64,
65,
50,
70,
51,
71,
52,
74,
53,
75
},
order {
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
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,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 36,
above 8,
top 40,
bottom 38,
below 54,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 37,
above 9,
top 39,
bottom 41,
below 55,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 38,
above 10,
top 36,
bottom 42,
below 56,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 39,
above 11,
top 43,
bottom 37,
below 57,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 40,
above 6,
top 44,
bottom 36,
below 58,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 41,
above 7,
top 37,
bottom 45,
below 59,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 42,
above 6,
top 38,
bottom 32,
below 60,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 43,
above 7,
top 33,
bottom 39,
below 61,
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,
61,
62,
63,
64,
65,
66,
67,
68,
69,
70,
71,
72,
73,
74,
75,
76,
77,
78,
79,
80
},
conformers {
{
x {
{ 68909, 10, -4 },
{ 132201, 10, -4 },
{ 84732, 10, -4 },
{ 116378, 10, -4 },
{ 100555, 10, -4 },
{ 50298, 10, -4 },
{ 163902, 10, -4 },
{ 3133, 10, -3 },
{ 141302, 10, -4 },
{ 24608, 10, -4 },
{ 158902, 10, -4 },
{ 63031, 10, -4 },
{ 138079, 10, -4 },
{ 59529, 10, -4 },
{ 171151, 10, -4 },
{ 74787, 10, -4 },
{ 126324, 10, -4 },
{ 76999, 10, -4 },
{ 140292, 10, -4 },
{ 60819, 10, -4 },
{ 124111, 10, -4 },
{ 42208, 10, -4 },
{ 205035, 10, -4 },
{ 94677, 10, -4 },
{ 106433, 10, -4 },
{ 85778, 10, -4 },
{ 117424, 10, -4 },
{ 83687, 10, -4 },
{ 115333, 10, -4 },
{ 108645, 10, -4 },
{ 92465, 10, -4 },
{ 42208, 10, -4 },
{ 176503, 10, -4 },
{ 50868, 10, -4 },
{ 188093, 10, -4 },
{ 37208, 10, -4 },
{ 150812, 10, -4 },
{ 34118, 10, -4 },
{ 158902, 10, -4 },
{ 47208, 10, -4 },
{ 153902, 10, -4 },
{ 42208, 10, -4 },
{ 166993, 10, -4 },
{ 53086, 10, -4 },
{ 148025, 10, -4 },
{ 50868, 10, -4 },
{ 178582, 10, -4 },
{ 33548, 10, -4 },
{ 183935, 10, -4 },
{ 33548, 10, -4 },
{ 193445, 10, -4 },
{ 42208, 10, -4 },
{ 195524, 10, -4 },
{ 31085, 10, -4 },
{ 149842, 10, -4 },
{ 33148, 10, -4 },
{ 164427, 10, -4 },
{ 53332, 10, -4 },
{ 156717, 10, -4 },
{ 36684, 10, -4 },
{ 167962, 10, -4 },
{ 47514, 10, -4 },
{ 54795, 10, -4 },
{ 153597, 10, -4 },
{ 146316, 10, -4 },
{ 33852, 10, -4 },
{ 140013, 10, -4 },
{ 2, 10, 0 },
{ 153533, 10, -4 },
{ 28179, 10, -4 },
{ 182646, 10, -4 },
{ 56238, 10, -4 },
{ 189382, 10, -4 },
{ 28179, 10, -4 },
{ 198053, 10, -4 },
{ 76351, 10, -4 },
{ 139644, 10, -4 },
{ 80762, 10, -4 },
{ 112408, 10, -4 },
{ 107997, 10, -4 }
},
y {
{ 2164, 10, -4 },
{ -26016, 10, -4 },
{ -4881, 10, -4 },
{ -18971, 10, -4 },
{ -11926, 10, -4 },
{ 2681, 10, -3 },
{ -41151, 10, -4 },
{ 9209, 10, -4 },
{ -53751, 10, -4 },
{ 299, 10, -2 },
{ -66539, 10, -4 },
{ 10254, 10, -4 },
{ -34106, 10, -4 },
{ 42688, 10, -4 },
{ -70224, 10, -4 },
{ -5926, 10, -4 },
{ -17925, 10, -4 },
{ 8042, 10, -4 },
{ -20138, 10, -4 },
{ -3714, 10, -4 },
{ -31893, 10, -4 },
{ 72688, 10, -4 },
{ -63022, 10, -4 },
{ -3836, 10, -4 },
{ -20016, 10, -4 },
{ -14826, 10, -4 },
{ -28916, 10, -4 },
{ 5064, 10, -4 },
{ -9025, 10, -4 },
{ -6048, 10, -4 },
{ -17804, 10, -4 },
{ 42688, 10, -4 },
{ -53751, 10, -4 },
{ 57688, 10, -4 },
{ -66623, 10, -4 },
{ 17299, 10, -4 },
{ -50661, 10, -4 },
{ 2681, 10, -3 },
{ -56539, 10, -4 },
{ 17299, 10, -4 },
{ -41151, 10, -4 },
{ 32688, 10, -4 },
{ -50661, 10, -4 },
{ 9209, 10, -4 },
{ -3306, 10, -3 },
{ 47688, 10, -4 },
{ -63533, 10, -4 },
{ 47688, 10, -4 },
{ -4706, 10, -3 },
{ 57688, 10, -4 },
{ -5015, 10, -3 },
{ 62688, 10, -4 },
{ -59932, 10, -4 },
{ 18269, 10, -4 },
{ -56785, 10, -4 },
{ 32933, 10, -4 },
{ -59354, 10, -4 },
{ 18269, 10, -4 },
{ -35626, 10, -4 },
{ 35502, 10, -4 },
{ -56785, 10, -4 },
{ 6491, 10, -4 },
{ 3249, 10, -4 },
{ -30342, 10, -4 },
{ -27101, 10, -4 },
{ 3545, 10, -4 },
{ -59816, 10, -4 },
{ 25751, 10, -4 },
{ -69639, 10, -4 },
{ 44588, 10, -4 },
{ -40996, 10, -4 },
{ 60788, 10, -4 },
{ -72688, 10, -4 },
{ 60788, 10, -4 },
{ -46002, 10, -4 },
{ 14208, 10, -4 },
{ -13972, 10, -4 },
{ -1847, 10, -3 },
{ -3256, 10, -3 },
{ 118, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
wedge-down,
wedge-down,
wedge-down,
wedge-up,
wedge-up,
wedge-up,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
32,
32,
33,
33,
34,
34,
35,
35,
36,
37,
38,
39,
40,
41,
42,
43,
48,
49,
50,
51
},
aid2 {
46,
48,
47,
49,
46,
52,
47,
53,
8,
9,
10,
11,
44,
45,
32,
33,
50,
51,
52,
53
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.05.07"
},
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 { 167, 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 26
},
{
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 11
},
{
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 16
},
{
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 '00000371E07BBE038000000000000000000000000001224000002040
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,3R,4S,5S)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-
tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]
[[[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2
-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]
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]
[[[[(2R,3S,4R,5R)-5-(2,4-dioxo-1-pyrimidinyl)-3,4-dihydroxy-2-oxolanyl]methox
y-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] 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]
[[[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4
-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydr
oxyphosphoryl] 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]
[[[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methox
y-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] 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]
[[[[(2R,3S,4R,5R)-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)o
xolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-oxidanyl-ph
osphoryl] 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]
[[[[(2R,3S,4R,5R)-5-(2,4-diketopyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-
2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]
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/C18H27N4O26P5/c23-9-1-3-21(17(29)19-9)15-13(27)11
(25)7(43-15)5-41-49(31,32)45-51(35,36)47-53(39,40)48-52(37,38)46-50(33,34)42-6
-8-12(26)14(28)16(44-8)22-4-2-10(24)20-18(22)30/h1-4,7-8,11-16,25-28H,5-6H2,(H
,31,32)(H,33,34)(H,35,36)(H,37,38)(H,39,40)(H,19,23,29)(H,20,24,30)/t7-,8+,11-
,12+,13-,14+,15-,16+"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "DTPUCAAWIZAYGN-WWMDGMSNSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { -102, 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 "869.96016197"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C18H27N4O26P5"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "870.3"
},
{
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)OP(=O)(O)OP
(=O)(O)OP(=O)(O)OCC3C(C(C(O3)N4C=CC(=O)NC4=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)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]3[C@@H]([C@@H]([C@H](O3)N4C=CC(=O)NC4
=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 { 44, 10, 1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "869.96016197"
}
},
count {
heavy-atom 53,
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
}
}
}