PC-Compounds ::= {
{
id {
id cid 46876814
},
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,
81,
82,
83,
84,
85,
86,
87,
88,
89,
90,
91,
92,
93,
94,
95,
96
},
element {
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,
n,
n,
n,
n,
n,
n,
c,
c,
c,
c,
c,
c,
c,
c,
c,
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,
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,
7,
8,
8,
9,
9,
10,
11,
11,
12,
13,
13,
14,
14,
15,
16,
17,
20,
21,
22,
23,
24,
25,
27,
28,
29,
29,
29,
30,
30,
30,
31,
31,
31,
32,
32,
32,
33,
33,
33,
34,
34,
34,
35,
35,
35,
36,
36,
37,
37,
38,
39,
39,
39,
40,
40,
41,
42,
42,
43,
43,
43,
44,
44,
45,
45,
46,
46,
47,
48,
48,
49,
49,
51,
51,
53,
53,
55,
55,
56,
56,
57,
57,
60,
60
},
aid2 {
7,
10,
16,
18,
6,
12,
17,
19,
15,
23,
24,
26,
37,
38,
41,
42,
35,
39,
43,
47,
36,
80,
45,
40,
81,
49,
44,
84,
46,
85,
48,
89,
92,
50,
52,
54,
95,
96,
58,
59,
61,
38,
50,
51,
41,
52,
53,
47,
54,
55,
50,
58,
87,
52,
59,
90,
54,
61,
93,
36,
38,
62,
37,
63,
45,
64,
65,
40,
41,
66,
42,
67,
68,
48,
69,
44,
49,
70,
46,
71,
72,
73,
47,
74,
75,
76,
77,
78,
79,
56,
82,
57,
83,
60,
86,
58,
88,
59,
91,
61,
94
},
order {
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,
single,
single,
single,
single,
single,
single,
single,
double,
double,
double,
single,
single,
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,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 35,
above 6,
top 38,
bottom 36,
below 62,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 36,
above 9,
top 35,
bottom 37,
below 63,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 37,
above 4,
top 36,
bottom 45,
below 64,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 38,
above 4,
top 29,
bottom 35,
below 65,
parity any,
type tetrahedral
},
tetrahedral {
center 39,
above 7,
top 41,
bottom 40,
below 66,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 40,
above 11,
top 39,
bottom 42,
below 67,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 41,
above 5,
top 30,
bottom 39,
below 68,
parity any,
type tetrahedral
},
tetrahedral {
center 42,
above 5,
top 40,
bottom 48,
below 69,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 43,
above 8,
top 44,
bottom 49,
below 70,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 44,
above 13,
top 46,
bottom 43,
below 71,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 46,
above 14,
top 47,
bottom 44,
below 74,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 47,
above 8,
top 31,
bottom 46,
below 75,
parity any,
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,
81,
82,
83,
84,
85,
86,
87,
88,
89,
90,
91,
92,
93,
94,
95,
96
},
conformers {
{
x {
{ 124478, 10, -4 },
{ 72744, 10, -4 },
{ 179456, 10, -4 },
{ 105867, 10, -4 },
{ 156127, 10, -4 },
{ 80176, 10, -4 },
{ 130355, 10, -4 },
{ 49416, 10, -4 },
{ 86899, 10, -4 },
{ 1186, 10, -2 },
{ 141233, 10, -4 },
{ 65313, 10, -4 },
{ 34522, 10, -4 },
{ 23644, 10, -4 },
{ 172024, 10, -4 },
{ 132568, 10, -4 },
{ 66053, 10, -4 },
{ 116387, 10, -4 },
{ 79436, 10, -4 },
{ 115097, 10, -4 },
{ 161855, 10, -4 },
{ 2126, 10, -3 },
{ 186887, 10, -4 },
{ 186147, 10, -4 },
{ 97777, 10, -4 },
{ 172764, 10, -4 },
{ 138675, 10, -4 },
{ 31964, 10, -4 },
{ 97777, 10, -4 },
{ 144913, 10, -4 },
{ 38202, 10, -4 },
{ 106437, 10, -4 },
{ 150265, 10, -4 },
{ 26612, 10, -4 },
{ 89686, 10, -4 },
{ 92777, 10, -4 },
{ 102777, 10, -4 },
{ 97777, 10, -4 },
{ 140301, 10, -4 },
{ 145301, 10, -4 },
{ 146992, 10, -4 },
{ 155082, 10, -4 },
{ 48371, 10, -4 },
{ 3859, 10, -3 },
{ 108654, 10, -4 },
{ 3359, 10, -3 },
{ 40281, 10, -4 },
{ 162514, 10, -4 },
{ 55802, 10, -4 },
{ 106437, 10, -4 },
{ 89116, 10, -4 },
{ 152344, 10, -4 },
{ 135402, 10, -4 },
{ 28691, 10, -4 },
{ 45633, 10, -4 },
{ 89116, 10, -4 },
{ 133323, 10, -4 },
{ 97777, 10, -4 },
{ 140755, 10, -4 },
{ 43554, 10, -4 },
{ 34043, 10, -4 },
{ 85302, 10, -4 },
{ 95591, 10, -4 },
{ 1089, 10, -2 },
{ 103301, 10, -4 },
{ 136924, 10, -4 },
{ 149202, 10, -4 },
{ 141003, 10, -4 },
{ 16087, 10, -3 },
{ 54159, 10, -4 },
{ 32398, 10, -4 },
{ 103082, 10, -4 },
{ 110363, 10, -4 },
{ 31368, 10, -4 },
{ 45099, 10, -4 },
{ 165424, 10, -4 },
{ 157628, 10, -4 },
{ 58713, 10, -4 },
{ 50917, 10, -4 },
{ 8942, 10, -3 },
{ 144878, 10, -4 },
{ 83747, 10, -4 },
{ 130795, 10, -4 },
{ 28356, 10, -4 },
{ 2, 10, 0 },
{ 5153, 10, -3 },
{ 111806, 10, -4 },
{ 83747, 10, -4 },
{ 13192, 10, -3 },
{ 154873, 10, -4 },
{ 127427, 10, -4 },
{ 67969, 10, -4 },
{ 20715, 10, -4 },
{ 48162, 10, -4 },
{ 192784, 10, -4 },
{ 192211, 10, -4 }
},
y {
{ -8461, 10, -4 },
{ 12584, 10, -4 },
{ 1368, 10, -4 },
{ 16185, 10, -4 },
{ -1887, 10, -3 },
{ 19275, 10, -4 },
{ -16551, 10, -4 },
{ -7654, 10, -4 },
{ -1416, 10, -4 },
{ -37, 10, -3 },
{ 229, 10, -3 },
{ 5893, 10, -4 },
{ 13506, 10, -4 },
{ -5335, 10, -4 },
{ -5323, 10, -4 },
{ -2583, 10, -4 },
{ 20015, 10, -4 },
{ -14338, 10, -4 },
{ 5152, 10, -4 },
{ 32063, 10, -4 },
{ -3632, 10, -3 },
{ -17902, 10, -4 },
{ 8059, 10, -4 },
{ -6063, 10, -4 },
{ 62063, 10, -4 },
{ 88, 10, -2 },
{ -62063, 10, -4 },
{ -50847, 10, -4 },
{ 32063, 10, -4 },
{ -32718, 10, -4 },
{ -21503, 10, -4 },
{ 47063, 10, -4 },
{ -49191, 10, -4 },
{ -34374, 10, -4 },
{ 16185, 10, -4 },
{ 6674, 10, -4 },
{ 6674, 10, -4 },
{ 22063, 10, -4 },
{ -15506, 10, -4 },
{ -6845, 10, -4 },
{ -22937, 10, -4 },
{ -8924, 10, -4 },
{ 2291, 10, -4 },
{ 4371, 10, -4 },
{ -1416, 10, -4 },
{ -429, 10, -3 },
{ -11721, 10, -4 },
{ -2233, 10, -4 },
{ 8983, 10, -4 },
{ 37063, 10, -4 },
{ 37063, 10, -4 },
{ -3941, 10, -3 },
{ -35809, 10, -4 },
{ -24593, 10, -4 },
{ -28194, 10, -4 },
{ 47063, 10, -4 },
{ -4559, 10, -3 },
{ 52063, 10, -4 },
{ -52281, 10, -4 },
{ -37975, 10, -4 },
{ -41066, 10, -4 },
{ 11801, 10, -4 },
{ 115, 10, -3 },
{ 7644, 10, -4 },
{ 24878, 10, -4 },
{ -10306, 10, -4 },
{ -2027, 10, -4 },
{ -24542, 10, -4 },
{ -11146, 10, -4 },
{ 7, 10, -3 },
{ 4695, 10, -4 },
{ -4134, 10, -4 },
{ -7376, 10, -4 },
{ -10078, 10, -4 },
{ -15623, 10, -4 },
{ 3241, 10, -4 },
{ 1584, 10, -4 },
{ 14457, 10, -4 },
{ 128, 10, -2 },
{ -708, 10, -3 },
{ 7306, 10, -4 },
{ 33963, 10, -4 },
{ -3166, 10, -3 },
{ 14154, 10, -4 },
{ -319, 10, -4 },
{ -26278, 10, -4 },
{ 50163, 10, -4 },
{ 50163, 10, -4 },
{ 3583, 10, -4 },
{ -5334, 10, -3 },
{ -47506, 10, -4 },
{ 25912, 10, -4 },
{ -3629, 10, -3 },
{ -42124, 10, -4 },
{ 6143, 10, -4 },
{ -4774, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
wedge-up,
wedge-down,
wavy,
wedge-down,
wedge-down,
wavy,
wedge-up,
wedge-up,
wedge-down,
wedge-down,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
29,
29,
30,
30,
31,
31,
32,
32,
33,
33,
34,
34,
35,
36,
37,
38,
39,
40,
41,
42,
43,
44,
46,
47,
51,
53,
55,
56,
57,
60
},
aid2 {
50,
51,
52,
53,
54,
55,
50,
58,
52,
59,
54,
61,
6,
9,
45,
29,
7,
11,
30,
48,
49,
13,
14,
31,
56,
57,
60,
58,
59,
61
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2010.09.10"
},
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 { 203, 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 25
},
{
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 '00000371F07BBE030000000000000000000000000001224480002040
80000000000000000000001E00100820000814E18006010003C007108840215650808000000002
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,3S,4R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-tetr
ahydrofuran-2-yl]methyl
[(3R,4R,5R)-2-(2,4-dioxopyrimidin-1-yl)-5-[[[(3R,4R,5R)-2-(2,4-dioxopyrimidin
-1-yl)-4-hydroxy-5-(phosphonooxymethyl)tetrahydrofuran-3-yl]oxy-hydroxy-phosph
oryl]oxymethyl]-4-hydroxy-tetrahydrofuran-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,3S,4R)-5-(2,4-dioxo-1-pyrimidinyl)-3,4-dihydroxy-2-ox
olanyl]methyl
[(3R,4R,5R)-2-(2,4-dioxo-1-pyrimidinyl)-5-[[[(3R,4R,5R)-2-(2,4-dioxo-1-pyrimi
dinyl)-4-hydroxy-5-(phosphonooxymethyl)-3-oxolanyl]oxy-hydroxyphosphoryl]oxyme
thyl]-4-hydroxy-3-oxolanyl] 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)-5-(2,4-dioxopyrimidin-1-y
l)-3,4-dihydroxyoxolan-2-yl]methyl
[(3R,4R,5R)-2-(2,4-dioxopyrimidin-1-yl)-5-[[[(3R,
4R,5R)-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-(phosphonooxymeth
yl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-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,3S,4R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxola
n-2-yl]methyl
[(3R,4R,5R)-2-(2,4-dioxopyrimidin-1-yl)-5-[[[(3R,4R,5R)-2-(2,4-dioxopyrimidin
-1-yl)-4-hydroxy-5-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxyme
thyl]-4-hydroxyoxolan-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)-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-4-[[(
2R,3S,4R)-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-y
l]methoxy-oxidanyl-phosphoryl]oxy-3-oxidanyl-oxolan-2-yl]methyl
[(3R,4R,5R)-2-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-4-oxidanyl-5-(phosphonoo
xymethyl)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,3S,4R)-5-(2,4-diketopyrimidin-1-yl)-3,4-dihydroxy-tet
rahydrofuran-2-yl]methyl
[(3R,4R,5R)-2-(2,4-diketopyrimidin-1-yl)-5-[[[(3R,4R,5R)-2-(2,4-diketopyrimid
in-1-yl)-4-hydroxy-5-(phosphonooxymethyl)tetrahydrofuran-3-yl]oxy-hydroxy-phos
phoryl]oxymethyl]-4-hydroxy-tetrahydrofuran-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/C27H35N6O25P3/c34-13-1-4-31(25(41)28-13)22-19(40)
16(37)10(54-22)8-52-60(47,48)58-21-18(39)12(56-24(21)33-6-3-15(36)30-27(33)43)
9-53-61(49,50)57-20-17(38)11(7-51-59(44,45)46)55-23(20)32-5-2-14(35)29-26(32)4
2/h1-6,10-12,16-24,37-40H,7-9H2,(H,47,48)(H,49,50)(H,28,34,41)(H,29,35,42)(H,3
0,36,43)(H2,44,45,46)/t10-,11-,12-,16-,17-,18-,19-,20-,21-,22?,23?,24?/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "RWPYWHYTCXAQCC-JRXXYSHDSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { -99, 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 "936.08647162"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C27H35N6O25P3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "936.5"
},
{
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(C(OC3N4C=CC(=O)
NC4=O)COP(=O)(O)OC5C(C(OC5N6C=CC(=O)NC6=O)COP(=O)(O)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)C2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O[C@@H
]3[C@@H]([C@H](OC3N4C=CC(=O)NC4=O)COP(=O)(O)O[C@@H]5[C@@H]([C@H](OC5N6C=CC(=O)
NC6=O)COP(=O)(O)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 { 435, 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 "936.08647162"
}
},
count {
heavy-atom 61,
atom-chiral 12,
atom-chiral-def 9,
atom-chiral-undef 3,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}