PC-Compounds ::= {
{
id {
id cid 71296065
},
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,
97,
98,
99,
100,
101,
102,
103,
104,
105,
106,
107,
108,
109,
110,
111,
112,
113,
114,
115,
116,
117,
118,
119,
120,
121,
122,
123,
124,
125,
126,
127,
128,
129,
130,
131,
132
},
element {
s,
s,
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,
o,
o,
o,
o,
o,
o,
o,
o,
n,
n,
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,
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,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
3,
3,
3,
4,
4,
4,
4,
5,
5,
5,
6,
6,
6,
6,
7,
7,
7,
7,
8,
8,
9,
9,
10,
11,
11,
12,
12,
13,
14,
15,
16,
16,
17,
17,
18,
19,
20,
21,
21,
22,
22,
23,
24,
25,
28,
29,
30,
31,
32,
33,
35,
36,
37,
38,
40,
41,
42,
42,
42,
43,
43,
43,
44,
44,
44,
45,
45,
45,
46,
46,
46,
47,
47,
47,
48,
48,
48,
49,
49,
49,
50,
50,
50,
51,
51,
51,
52,
52,
53,
53,
54,
54,
55,
55,
56,
57,
58,
58,
58,
59,
59,
59,
60,
60,
61,
61,
62,
62,
63,
63,
64,
65,
66,
66,
67,
67,
68,
68,
69,
69,
71,
71,
73,
73,
75,
75,
77,
77,
78,
78,
79,
79,
82,
82,
83,
83
},
aid2 {
5,
124,
3,
10,
15,
24,
13,
20,
25,
26,
14,
18,
27,
19,
30,
31,
34,
23,
35,
36,
39,
52,
57,
53,
56,
50,
62,
64,
61,
65,
51,
58,
66,
54,
110,
55,
111,
67,
59,
68,
60,
112,
63,
113,
69,
118,
123,
70,
72,
129,
130,
74,
76,
131,
132,
80,
81,
84,
85,
56,
70,
71,
57,
72,
73,
64,
74,
75,
65,
76,
77,
70,
80,
119,
72,
81,
121,
74,
84,
125,
76,
85,
127,
53,
54,
86,
52,
55,
87,
66,
88,
67,
89,
56,
90,
57,
91,
92,
93,
60,
62,
94,
61,
63,
95,
64,
96,
68,
97,
69,
98,
65,
99,
100,
101,
102,
103,
104,
105,
106,
107,
108,
109,
78,
114,
79,
115,
82,
116,
83,
117,
80,
120,
81,
122,
84,
126,
85,
128
},
order {
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
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,
single,
single,
single,
single,
single,
double,
double,
single,
single,
double,
double,
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,
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,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 50,
above 10,
top 54,
bottom 53,
below 86,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 51,
above 13,
top 55,
bottom 52,
below 87,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 52,
above 8,
top 51,
bottom 66,
below 88,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 53,
above 9,
top 50,
bottom 67,
below 89,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 54,
above 16,
top 56,
bottom 50,
below 90,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 55,
above 17,
top 57,
bottom 51,
below 91,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 56,
above 9,
top 42,
bottom 54,
below 92,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 57,
above 8,
top 43,
bottom 55,
below 93,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 58,
above 14,
top 60,
bottom 62,
below 94,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 59,
above 19,
top 63,
bottom 61,
below 95,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 60,
above 21,
top 64,
bottom 58,
below 96,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 61,
above 12,
top 59,
bottom 68,
below 97,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 62,
above 11,
top 58,
bottom 69,
below 98,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 63,
above 22,
top 65,
bottom 59,
below 99,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 64,
above 11,
top 44,
bottom 60,
below 100,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 65,
above 12,
top 45,
bottom 63,
below 101,
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,
81,
82,
83,
84,
85,
86,
87,
88,
89,
90,
91,
92,
93,
94,
95,
96,
97,
98,
99,
100,
101,
102,
103,
104,
105,
106,
107,
108,
109,
110,
111,
112,
113,
114,
115,
116,
117,
118,
119,
120,
121,
122,
123,
124,
125,
126,
127,
128,
129,
130,
131,
132
},
conformers {
{
x {
{ 181026, 10, -4 },
{ 126457, 10, -4 },
{ 125412, 10, -4 },
{ 92833, 10, -4 },
{ 172936, 10, -4 },
{ 85812, 10, -4 },
{ 191502, 10, -4 },
{ 92952, 10, -4 },
{ 154325, 10, -4 },
{ 135357, 10, -4 },
{ 203541, 10, -4 },
{ 61132, 10, -4 },
{ 98711, 10, -4 },
{ 178814, 10, -4 },
{ 115467, 10, -4 },
{ 128634, 10, -4 },
{ 77431, 10, -4 },
{ 167058, 10, -4 },
{ 83733, 10, -4 },
{ 86956, 10, -4 },
{ 193371, 10, -4 },
{ 66132, 10, -4 },
{ 19557, 10, -3 },
{ 124367, 10, -4 },
{ 84743, 10, -4 },
{ 100924, 10, -4 },
{ 164846, 10, -4 },
{ 163556, 10, -4 },
{ 83817, 10, -4 },
{ 76031, 10, -4 },
{ 95594, 10, -4 },
{ 204586, 10, -4 },
{ 43179, 10, -4 },
{ 87891, 10, -4 },
{ 200638, 10, -4 },
{ 187435, 10, -4 },
{ 146235, 10, -4 },
{ 49176, 10, -4 },
{ 182367, 10, -4 },
{ 239227, 10, -4 },
{ 2, 10, 0 },
{ 146235, 10, -4 },
{ 75157, 10, -4 },
{ 213246, 10, -4 },
{ 48532, 10, -4 },
{ 154895, 10, -4 },
{ 66497, 10, -4 },
{ 221906, 10, -4 },
{ 3159, 10, -3 },
{ 141235, 10, -4 },
{ 94644, 10, -4 },
{ 99644, 10, -4 },
{ 151235, 10, -4 },
{ 138145, 10, -4 },
{ 84862, 10, -4 },
{ 146235, 10, -4 },
{ 83817, 10, -4 },
{ 188759, 10, -4 },
{ 74223, 10, -4 },
{ 19545, 10, -3 },
{ 71132, 10, -4 },
{ 193759, 10, -4 },
{ 66132, 10, -4 },
{ 204586, 10, -4 },
{ 58042, 10, -4 },
{ 109589, 10, -4 },
{ 157113, 10, -4 },
{ 7701, 10, -3 },
{ 189692, 10, -4 },
{ 154895, 10, -4 },
{ 137575, 10, -4 },
{ 75157, 10, -4 },
{ 66497, 10, -4 },
{ 213246, 10, -4 },
{ 221906, 10, -4 },
{ 411, 10, -2 },
{ 46453, 10, -4 },
{ 137575, 10, -4 },
{ 57836, 10, -4 },
{ 146235, 10, -4 },
{ 57836, 10, -4 },
{ 230567, 10, -4 },
{ 36942, 10, -4 },
{ 230567, 10, -4 },
{ 29511, 10, -4 },
{ 135112, 10, -4 },
{ 100835, 10, -4 },
{ 101866, 10, -4 },
{ 157359, 10, -4 },
{ 137175, 10, -4 },
{ 86467, 10, -4 },
{ 140711, 10, -4 },
{ 84142, 10, -4 },
{ 185382, 10, -4 },
{ 78607, 10, -4 },
{ 189462, 10, -4 },
{ 68318, 10, -4 },
{ 197661, 10, -4 },
{ 71657, 10, -4 },
{ 204261, 10, -4 },
{ 53658, 10, -4 },
{ 10788, 10, -3 },
{ 115162, 10, -4 },
{ 151541, 10, -4 },
{ 158822, 10, -4 },
{ 71438, 10, -4 },
{ 78719, 10, -4 },
{ 185385, 10, -4 },
{ 184552, 10, -4 },
{ 124027, 10, -4 },
{ 71534, 10, -4 },
{ 187475, 10, -4 },
{ 60763, 10, -4 },
{ 132206, 10, -4 },
{ 66497, 10, -4 },
{ 221906, 10, -4 },
{ 5106, 10, -3 },
{ 129383, 10, -4 },
{ 160265, 10, -4 },
{ 132206, 10, -4 },
{ 66497, 10, -4 },
{ 52467, 10, -4 },
{ 79079, 10, -4 },
{ 180378, 10, -4 },
{ 221906, 10, -4 },
{ 235936, 10, -4 },
{ 26982, 10, -4 },
{ 35653, 10, -4 },
{ 71882, 10, -4 },
{ 99742, 10, -4 },
{ 201286, 10, -4 },
{ 191079, 10, -4 }
},
y {
{ -13455, 10, -4 },
{ -1298, 10, -4 },
{ -11243, 10, -4 },
{ 8643, 10, -4 },
{ -19333, 10, -4 },
{ 46161, 10, -4 },
{ 8643, 10, -4 },
{ -24674, 10, -4 },
{ 5313, 10, -4 },
{ -12288, 10, -4 },
{ -19797, 10, -4 },
{ 23778, 10, -4 },
{ 553, 10, -4 },
{ -27423, 10, -4 },
{ -10198, 10, -4 },
{ 8403, 10, -4 },
{ -397, 10, -3 },
{ -11243, 10, -4 },
{ 36379, 10, -4 },
{ 16734, 10, -4 },
{ -43591, 10, -4 },
{ 49167, 10, -4 },
{ -492, 10, -4 },
{ -21188, 10, -4 },
{ 2765, 10, -4 },
{ 14521, 10, -4 },
{ -25211, 10, -4 },
{ 2119, 10, -3 },
{ -40607, 10, -4 },
{ 4824, 10, -3 },
{ 44082, 10, -4 },
{ -49742, 10, -4 },
{ 19906, 10, -4 },
{ 55942, 10, -4 },
{ 12711, 10, -4 },
{ 17779, 10, -4 },
{ 5119, 10, -3 },
{ -40607, 10, -4 },
{ 4576, 10, -4 },
{ -49742, 10, -4 },
{ 4565, 10, -3 },
{ 2119, 10, -3 },
{ -25607, 10, -4 },
{ -34742, 10, -4 },
{ 36379, 10, -4 },
{ 3619, 10, -3 },
{ -40607, 10, -4 },
{ -49742, 10, -4 },
{ 32778, 10, -4 },
{ -4198, 10, -4 },
{ -8582, 10, -4 },
{ -17242, 10, -4 },
{ -4198, 10, -4 },
{ 5313, 10, -4 },
{ -10661, 10, -4 },
{ 1119, 10, -3 },
{ -20607, 10, -4 },
{ -26378, 10, -4 },
{ 33289, 10, -4 },
{ -33809, 10, -4 },
{ 23778, 10, -4 },
{ -17718, 10, -4 },
{ 39167, 10, -4 },
{ -29742, 10, -4 },
{ 33289, 10, -4 },
{ -18288, 10, -4 },
{ -12288, 10, -4 },
{ 15688, 10, -4 },
{ -8582, 10, -4 },
{ 2619, 10, -3 },
{ 2619, 10, -3 },
{ -35607, 10, -4 },
{ -20607, 10, -4 },
{ -44742, 10, -4 },
{ -29742, 10, -4 },
{ 29688, 10, -4 },
{ 46161, 10, -4 },
{ 3619, 10, -3 },
{ -25607, 10, -4 },
{ 4119, 10, -3 },
{ -35607, 10, -4 },
{ -34742, 10, -4 },
{ 49251, 10, -4 },
{ -44742, 10, -4 },
{ 4256, 10, -3 },
{ -3228, 10, -4 },
{ -8258, 10, -4 },
{ -23031, 10, -4 },
{ -3228, 10, -4 },
{ 11436, 10, -4 },
{ -4673, 10, -4 },
{ 14005, 10, -4 },
{ -26798, 10, -4 },
{ -21178, 10, -4 },
{ 28905, 10, -4 },
{ -35414, 10, -4 },
{ 18254, 10, -4 },
{ -12899, 10, -4 },
{ 41982, 10, -4 },
{ -35934, 10, -4 },
{ 28905, 10, -4 },
{ -24248, 10, -4 },
{ -21006, 10, -4 },
{ -15006, 10, -4 },
{ -18248, 10, -4 },
{ 1297, 10, -3 },
{ 9728, 10, -4 },
{ -4122, 10, -4 },
{ -12049, 10, -4 },
{ 4254, 10, -4 },
{ -5886, 10, -4 },
{ -45507, 10, -4 },
{ 52267, 10, -4 },
{ 2309, 10, -3 },
{ -14407, 10, -4 },
{ -23542, 10, -4 },
{ 50309, 10, -4 },
{ -24832, 10, -4 },
{ 3929, 10, -3 },
{ 3929, 10, -3 },
{ -46807, 10, -4 },
{ -22507, 10, -4 },
{ 5287, 10, -4 },
{ -7289, 10, -4 },
{ -55942, 10, -4 },
{ -31642, 10, -4 },
{ 28629, 10, -4 },
{ 55315, 10, -4 },
{ 43632, 10, -4 },
{ 48689, 10, -4 },
{ 18877, 10, -4 },
{ 22795, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
wedge-down,
wedge-up,
wedge-down,
wedge-up,
wedge-down,
wedge-down,
wedge-up,
wedge-down,
wedge-down,
wedge-down,
wedge-up,
wedge-up,
wedge-down,
wedge-up,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
42,
42,
43,
43,
44,
44,
45,
45,
46,
46,
47,
47,
48,
48,
49,
49,
50,
51,
52,
53,
54,
55,
56,
57,
58,
59,
60,
61,
62,
63,
64,
65,
71,
73,
75,
77,
78,
79,
82,
83
},
aid2 {
70,
71,
72,
73,
74,
75,
76,
77,
70,
80,
72,
81,
74,
84,
76,
85,
10,
13,
66,
67,
16,
17,
42,
43,
14,
19,
21,
68,
69,
22,
44,
45,
78,
79,
82,
83,
80,
81,
84,
85
}
}
}
}
}
},
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 { 308, 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 36
},
{
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 15
},
{
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 24
},
{
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 '00000371F07FFE03E000000000000000000000000001224489002040
81000000000000000000001E00100820000814E18006010003C007108840215650808000000002
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,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-[[[(2R,3S,4R,
5R)-5-(2,4-dioxopyrimidin-1-yl)-2-[[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)
-4-hydroxy-2-(phosphonooxymethyl)tetrahydrofuran-3-yl]oxy-sulfanyl-phosphoryl]
oxymethyl]-4-hydroxy-tetrahydrofuran-3-yl]oxy-hydroxy-phosphinothioyl]oxymethy
l]-4-hydroxy-tetrahydrofuran-3-yl]
[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-phosphonooxy-tetrahydr
ofuran-2-yl]methyl 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)-5-(2,4-dioxo-1-pyrimidinyl)-2-[[[(2R,3S,4R,
5R)-5-(2,4-dioxo-1-pyrimidinyl)-2-[[[(2R,3S,4R,5R)-5-(2,4-dioxo-1-pyrimidinyl)
-4-hydroxy-2-(phosphonooxymethyl)-3-oxolanyl]oxy-mercaptophosphoryl]oxymethyl]
-4-hydroxy-3-oxolanyl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-hydroxy-3-oxolan
yl]
[(2R,3S,4R,5R)-5-(2,4-dioxo-1-pyrimidinyl)-4-hydroxy-3-phosphonooxy-2-oxolany
l]methyl 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)-5-(2,4-dioxopyr
imidin-1-yl)-2-[[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimi
din-1-yl)-2-[[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin
-1-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl]oxy-sulfanylphosphoryl]oxym
ethyl]-4-hydroxyoxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-hydroxyoxo
lan-3-yl]
[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydr
oxy-3-phosphonooxyoxolan-2-yl]methyl 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)-5-(2,4-dioxopyrimidin-1-yl)-2-[[[(2R,3S,4R,
5R)-5-(2,4-dioxopyrimidin-1-yl)-2-[[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)
-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl]oxy-sulfanylphosphoryl]oxymethyl]
-4-hydroxyoxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-hydroxyoxolan-3-
yl]
[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-phosphonooxyoxolan-2-y
l]methyl 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-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-2-
[[[(2R,3S,4R,5R)-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-2-[[[(2R,3S,4R,5R)-5
-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-4-oxidanyl-2-(phosphonooxymethyl)oxola
n-3-yl]oxy-sulfanyl-phosphoryl]oxymethyl]-4-oxidanyl-oxolan-3-yl]oxy-oxidanyl-
phosphinothioyl]oxymethyl]-4-oxidanyl-oxolan-3-yl]
[(2R,3S,4R,5R)-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-4-oxidanyl-3-phosphon
ooxy-oxolan-2-yl]methyl 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-diketopyrimidin-1-yl)-2-[[[(2R,3S,4R
,5R)-5-(2,4-diketopyrimidin-1-yl)-2-[[[(2R,3S,4R,5R)-5-(2,4-diketopyrimidin-1-
yl)-4-hydroxy-2-(phosphonooxymethyl)tetrahydrofuran-3-yl]oxy-mercapto-phosphor
yl]oxymethyl]-4-hydroxy-tetrahydrofuran-3-yl]oxy-hydroxy-thiophosphoryl]oxymet
hyl]-4-hydroxy-tetrahydrofuran-3-yl]
[(2R,3S,4R,5R)-5-(2,4-diketopyrimidin-1-yl)-4-hydroxy-3-phosphonooxy-tetrahyd
rofuran-2-yl]methyl 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/C36H47N8O34P5S2/c45-17-1-5-41(33(53)37-17)29-21(4
9)25(75-80(60,61)62)14(72-29)10-68-81(63,64)76-26-15(73-30(22(26)50)42-6-2-18(
46)38-34(42)54)11-69-82(65,84)78-28-16(74-32(24(28)52)44-8-4-20(48)40-36(44)56
)12-70-83(66,85)77-27-13(9-67-79(57,58)59)71-31(23(27)51)43-7-3-19(47)39-35(43
)55/h1-8,13-16,21-32,49-52H,9-12H2,(H,63,64)(H,65,84)(H,66,85)(H,37,45,53)(H,3
8,46,54)(H,39,47,55)(H,40,48,56)(H2,57,58,59)(H2,60,61,62)/t13-,14-,15-,16-,21
-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,82?,83?/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "BMHJTKWDMINOMK-PKAPZUSDSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { -112, 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 "1354.0324179"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C36H47N8O34P5S2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "1354.8"
},
{
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)O)OP(=O)(OCC3C(C(C(O
3)N4C=CC(=O)NC4=O)O)OP(=S)(O)OCC5C(C(C(O5)N6C=CC(=O)NC6=O)O)OP(=O)(O)OCC7C(C(C
(O7)N8C=CC(=O)NC8=O)O)OP(=O)(O)O)S)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)
OP(=O)(OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=CC(=O)NC4=O)O)OP(=S)(O)OC[C@@H]5[C@H
]([C@H]([C@@H](O5)N6C=CC(=O)NC6=O)O)OP(=O)(O)OC[C@@H]7[C@H]([C@H]([C@@H](O7)N8
C=CC(=O)NC8=O)O)OP(=O)(O)O)S)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 { 612, 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 "1354.0324179"
}
},
count {
heavy-atom 85,
atom-chiral 16,
atom-chiral-def 16,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}