PC-Compounds ::= {
{
id {
id cid 70699399
},
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,
133,
134,
135,
136,
137,
138,
139,
140,
141,
142,
143,
144,
145,
146,
147,
148,
149
},
element {
br,
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,
n,
n,
n,
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,
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,
h,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
2,
2,
2,
2,
3,
3,
3,
3,
4,
4,
4,
4,
5,
5,
5,
5,
6,
6,
7,
7,
8,
8,
9,
10,
11,
12,
12,
13,
14,
15,
16,
17,
17,
18,
19,
19,
20,
21,
24,
24,
25,
26,
29,
30,
31,
32,
33,
34,
35,
36,
37,
38,
38,
38,
39,
39,
39,
40,
40,
40,
41,
41,
41,
42,
42,
42,
43,
43,
43,
44,
44,
44,
45,
45,
45,
46,
46,
46,
47,
47,
48,
48,
48,
49,
49,
49,
50,
50,
51,
51,
51,
52,
52,
52,
53,
53,
54,
54,
54,
55,
55,
56,
57,
57,
57,
58,
58,
58,
59,
60,
61,
61,
62,
62,
62,
63,
63,
64,
64,
65,
65,
66,
66,
66,
67,
68,
68,
68,
69,
69,
70,
70,
70,
71,
72,
72,
73,
73,
75,
75,
77,
77,
79,
79,
81,
81,
82,
83,
83,
84,
84,
86,
86,
90,
90,
92,
92
},
aid2 {
82,
9,
14,
20,
22,
10,
13,
21,
23,
11,
18,
25,
27,
15,
16,
26,
28,
50,
56,
53,
59,
55,
60,
49,
51,
52,
65,
67,
61,
63,
62,
64,
68,
71,
72,
69,
132,
134,
135,
73,
141,
143,
144,
74,
76,
78,
80,
85,
87,
88,
89,
91,
56,
74,
75,
59,
76,
77,
60,
78,
79,
67,
80,
81,
71,
86,
88,
74,
85,
136,
76,
87,
137,
78,
89,
139,
80,
91,
145,
88,
93,
93,
148,
149,
50,
54,
94,
61,
95,
53,
57,
96,
55,
58,
97,
64,
98,
56,
99,
100,
63,
101,
102,
59,
103,
104,
60,
105,
106,
107,
108,
109,
110,
65,
66,
111,
112,
113,
114,
115,
73,
116,
67,
117,
118,
119,
69,
72,
120,
70,
121,
71,
122,
123,
124,
125,
126,
127,
128,
82,
129,
83,
130,
84,
131,
90,
133,
85,
87,
138,
89,
140,
92,
142,
91,
146,
93,
147
},
order {
single,
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,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
double,
double,
double,
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,
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,
double,
single,
double,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 49,
above 9,
top 54,
bottom 50,
below 94,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 50,
above 6,
top 49,
bottom 61,
below 95,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 51,
above 10,
top 57,
bottom 53,
below 96,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 52,
above 11,
top 58,
bottom 55,
below 97,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 53,
above 7,
top 51,
bottom 64,
below 98,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 55,
above 8,
top 52,
bottom 63,
below 101,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 56,
above 6,
top 38,
bottom 54,
below 102,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 59,
above 7,
top 39,
bottom 57,
below 107,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 60,
above 8,
top 40,
bottom 58,
below 108,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 62,
above 15,
top 66,
bottom 65,
below 111,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 65,
above 12,
top 62,
bottom 73,
below 116,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 67,
above 12,
top 41,
bottom 66,
below 119,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 68,
above 17,
top 69,
bottom 72,
below 120,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 69,
above 19,
top 70,
bottom 68,
below 121,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 71,
above 17,
top 42,
bottom 70,
below 124,
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,
133,
134,
135,
136,
137,
138,
139,
140,
141,
142,
143,
144,
145,
146,
147,
148,
149
},
conformers {
{
x {
{ 132305, 10, -4 },
{ 128802, 10, -4 },
{ 176326, 10, -4 },
{ 9099, 10, -3 },
{ 208905, 10, -4 },
{ 157716, 10, -4 },
{ 206931, 10, -4 },
{ 98034, 10, -4 },
{ 138748, 10, -4 },
{ 182204, 10, -4 },
{ 98422, 10, -4 },
{ 237818, 10, -4 },
{ 170448, 10, -4 },
{ 118857, 10, -4 },
{ 21885, 10, -3 },
{ 19896, 10, -3 },
{ 68425, 10, -4 },
{ 83559, 10, -4 },
{ 87912, 10, -4 },
{ 127757, 10, -4 },
{ 184416, 10, -4 },
{ 129848, 10, -4 },
{ 168236, 10, -4 },
{ 250551, 10, -4 },
{ 97682, 10, -4 },
{ 20995, 10, -3 },
{ 84299, 10, -4 },
{ 20786, 10, -3 },
{ 166946, 10, -4 },
{ 207976, 10, -4 },
{ 92411, 10, -4 },
{ 247049, 10, -4 },
{ 149625, 10, -4 },
{ 242617, 10, -4 },
{ 51669, 10, -4 },
{ 58527, 10, -4 },
{ 229728, 10, -4 },
{ 149625, 10, -4 },
{ 216636, 10, -4 },
{ 80821, 10, -4 },
{ 229728, 10, -4 },
{ 5348, 10, -3 },
{ 158286, 10, -4 },
{ 225297, 10, -4 },
{ 75469, 10, -4 },
{ 238388, 10, -4 },
{ 37657, 10, -4 },
{ 23644, 10, -4 },
{ 144625, 10, -4 },
{ 154625, 10, -4 },
{ 192149, 10, -4 },
{ 96343, 10, -4 },
{ 197149, 10, -4 },
{ 141535, 10, -4 },
{ 103034, 10, -4 },
{ 149625, 10, -4 },
{ 198841, 10, -4 },
{ 87207, 10, -4 },
{ 207976, 10, -4 },
{ 88253, 10, -4 },
{ 160503, 10, -4 },
{ 224728, 10, -4 },
{ 112979, 10, -4 },
{ 193082, 10, -4 },
{ 234728, 10, -4 },
{ 221638, 10, -4 },
{ 229728, 10, -4 },
{ 78207, 10, -4 },
{ 79252, 10, -4 },
{ 70116, 10, -4 },
{ 63425, 10, -4 },
{ 85638, 10, -4 },
{ 240606, 10, -4 },
{ 158286, 10, -4 },
{ 140965, 10, -4 },
{ 216636, 10, -4 },
{ 225297, 10, -4 },
{ 829, 10, -2 },
{ 7131, 10, -3 },
{ 238388, 10, -4 },
{ 221068, 10, -4 },
{ 140965, 10, -4 },
{ 233957, 10, -4 },
{ 63879, 10, -4 },
{ 149625, 10, -4 },
{ 49413, 10, -4 },
{ 233957, 10, -4 },
{ 47602, 10, -4 },
{ 65958, 10, -4 },
{ 221068, 10, -4 },
{ 229728, 10, -4 },
{ 39467, 10, -4 },
{ 3359, 10, -3 },
{ 138502, 10, -4 },
{ 160749, 10, -4 },
{ 188773, 10, -4 },
{ 102331, 10, -4 },
{ 201051, 10, -4 },
{ 138435, 10, -4 },
{ 135871, 10, -4 },
{ 106411, 10, -4 },
{ 15515, 10, -3 },
{ 193825, 10, -4 },
{ 201941, 10, -4 },
{ 81143, 10, -4 },
{ 85291, 10, -4 },
{ 207652, 10, -4 },
{ 89857, 10, -4 },
{ 154931, 10, -4 },
{ 162212, 10, -4 },
{ 218604, 10, -4 },
{ 11127, 10, -3 },
{ 118552, 10, -4 },
{ 188775, 10, -4 },
{ 187942, 10, -4 },
{ 240852, 10, -4 },
{ 218538, 10, -4 },
{ 215974, 10, -4 },
{ 235252, 10, -4 },
{ 76602, 10, -4 },
{ 84452, 10, -4 },
{ 651, 10, -2 },
{ 73216, 10, -4 },
{ 60048, 10, -4 },
{ 88924, 10, -4 },
{ 91387, 10, -4 },
{ 235033, 10, -4 },
{ 242315, 10, -4 },
{ 135596, 10, -4 },
{ 225297, 10, -4 },
{ 70022, 10, -4 },
{ 87912, 10, -4 },
{ 215699, 10, -4 },
{ 132773, 10, -4 },
{ 183768, 10, -4 },
{ 163655, 10, -4 },
{ 225297, 10, -4 },
{ 239326, 10, -4 },
{ 76758, 10, -4 },
{ 57982, 10, -4 },
{ 254196, 10, -4 },
{ 53057, 10, -4 },
{ 103746, 10, -4 },
{ 204934, 10, -4 },
{ 243758, 10, -4 },
{ 215699, 10, -4 },
{ 36946, 10, -4 },
{ 21122, 10, -4 },
{ 2, 10, 0 }
},
y {
{ 5347, 10, -3 },
{ 1037, 10, -4 },
{ -7053, 10, -4 },
{ -28867, 10, -4 },
{ 10743, 10, -4 },
{ 17593, 10, -4 },
{ -7517, 10, -4 },
{ 3698, 10, -4 },
{ -8, 10, -4 },
{ -15143, 10, -4 },
{ -22175, 10, -4 },
{ 27298, 10, -4 },
{ 1037, 10, -4 },
{ 2082, 10, -4 },
{ 9697, 10, -4 },
{ 11788, 10, -4 },
{ -49952, 10, -4 },
{ -35558, 10, -4 },
{ -66976, 10, -4 },
{ -8908, 10, -4 },
{ -1175, 10, -4 },
{ 10982, 10, -4 },
{ -12931, 10, -4 },
{ 10743, 10, -4 },
{ -36298, 10, -4 },
{ 20688, 10, -4 },
{ -21435, 10, -4 },
{ 797, 10, -4 },
{ 3347, 10, -3 },
{ -37462, 10, -4 },
{ 21182, 10, -4 },
{ 43176, 10, -4 },
{ 6347, 10, -3 },
{ -37462, 10, -4 },
{ -42432, 10, -4 },
{ 28384, 10, -4 },
{ 73176, 10, -4 },
{ 3347, 10, -3 },
{ -22462, 10, -4 },
{ 831, 10, -3 },
{ 43176, 10, -4 },
{ -59657, 10, -4 },
{ 4847, 10, -3 },
{ -37462, 10, -4 },
{ 24783, 10, -4 },
{ 58176, 10, -4 },
{ -52612, 10, -4 },
{ -62793, 10, -4 },
{ 8082, 10, -4 },
{ 8082, 10, -4 },
{ -14098, 10, -4 },
{ -12394, 10, -4 },
{ -5438, 10, -4 },
{ 17593, 10, -4 },
{ -4962, 10, -4 },
{ 2347, 10, -3 },
{ -21529, 10, -4 },
{ -8327, 10, -4 },
{ -17462, 10, -4 },
{ 1619, 10, -4 },
{ -8, 10, -4 },
{ 17788, 10, -4 },
{ -6008, 10, -4 },
{ 3698, 10, -4 },
{ 17788, 10, -4 },
{ 27298, 10, -4 },
{ 33176, 10, -4 },
{ -52031, 10, -4 },
{ -61976, 10, -4 },
{ -66043, 10, -4 },
{ -58612, 10, -4 },
{ -4534, 10, -3 },
{ 9697, 10, -4 },
{ 3847, 10, -3 },
{ 3847, 10, -3 },
{ -32462, 10, -4 },
{ -17462, 10, -4 },
{ 18092, 10, -4 },
{ 522, 10, -3 },
{ 48176, 10, -4 },
{ 48176, 10, -4 },
{ 4847, 10, -3 },
{ -22462, 10, -4 },
{ 11911, 10, -4 },
{ 5347, 10, -3 },
{ -68793, 10, -4 },
{ -32462, 10, -4 },
{ -51567, 10, -4 },
{ 21693, 10, -4 },
{ 58176, 10, -4 },
{ 63176, 10, -4 },
{ -69838, 10, -4 },
{ -61748, 10, -4 },
{ 9052, 10, -4 },
{ 9052, 10, -4 },
{ -8898, 10, -4 },
{ -13999, 10, -4 },
{ -619, 10, -4 },
{ 22962, 10, -4 },
{ 15071, 10, -4 },
{ 237, 10, -4 },
{ 26285, 10, -4 },
{ -25174, 10, -4 },
{ -26899, 10, -4 },
{ -7037, 10, -4 },
{ -14223, 10, -4 },
{ -23654, 10, -4 },
{ 7607, 10, -4 },
{ -2726, 10, -4 },
{ -5968, 10, -4 },
{ 18758, 10, -4 },
{ -11968, 10, -4 },
{ -8726, 10, -4 },
{ 8158, 10, -4 },
{ 231, 10, -4 },
{ 18758, 10, -4 },
{ 32668, 10, -4 },
{ 24776, 10, -4 },
{ 35991, 10, -4 },
{ -46042, 10, -4 },
{ -58599, 10, -4 },
{ -69688, 10, -4 },
{ -71413, 10, -4 },
{ -53412, 10, -4 },
{ -50597, 10, -4 },
{ -43017, 10, -4 },
{ 698, 10, -3 },
{ 3738, 10, -4 },
{ 3537, 10, -3 },
{ -11262, 10, -4 },
{ -845, 10, -4 },
{ -73176, 10, -4 },
{ 45076, 10, -4 },
{ -12552, 10, -4 },
{ 4991, 10, -4 },
{ 5157, 10, -3 },
{ -43662, 10, -4 },
{ -19362, 10, -4 },
{ 30847, 10, -4 },
{ 9995, 10, -4 },
{ 5727, 10, -4 },
{ -73809, 10, -4 },
{ -35009, 10, -4 },
{ 24332, 10, -4 },
{ 61276, 10, -4 },
{ 61276, 10, -4 },
{ -75502, 10, -4 },
{ -68457, 10, -4 },
{ -57777, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
wedge-down,
wedge-down,
wedge-up,
wedge-up,
wedge-down,
wedge-down,
wedge-up,
wedge-down,
wedge-up,
wedge-down,
wedge-down,
wedge-down,
wedge-up,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
38,
38,
39,
39,
40,
40,
41,
41,
42,
42,
43,
43,
44,
44,
45,
45,
46,
46,
47,
47,
49,
50,
51,
52,
53,
55,
56,
59,
60,
62,
65,
67,
68,
69,
71,
75,
77,
79,
81,
82,
83,
84,
86,
90,
92
},
aid2 {
74,
75,
76,
77,
78,
79,
80,
81,
86,
88,
74,
85,
76,
87,
78,
89,
80,
91,
88,
93,
9,
61,
10,
11,
64,
63,
38,
39,
40,
15,
73,
41,
72,
19,
42,
82,
83,
84,
90,
85,
87,
89,
92,
91,
93
}
}
}
}
}
},
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 { 344, 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 32
},
{
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 26
},
{
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 '00000371F07FFE038010000000000000000000000001224489122040
81020000000000000000001E00500820018814E18006010003C00710A840237674808000010002
00080000180050A110020080000E40000F17220300C0B030020000000000000000000000000000
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,5R)-3-[[(2R,3S,5R)-3-[[(2R,3S,5R)-3-[[(2R,3S,5R)-5
-(4-amino-2-oxo-pyrimidin-1-yl)-3-hydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy
-phosphoryl]oxy-5-(2,4-dioxopyrimidin-1-yl)tetrahydrofuran-2-yl]methoxy-hydrox
y-phosphoryl]oxy-5-(5-bromo-2,4-dioxo-pyrimidin-1-yl)tetrahydrofuran-2-yl]meth
oxy-hydroxy-phosphoryl]oxy-5-(2,4-dioxopyrimidin-1-yl)tetrahydrofuran-2-yl]met
hyl
[(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)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,5R)-3-[[(2R,3S,5R)-3-[[(2R,3S,5R)-3-[[(2R,3S,5R)-5
-(4-amino-2-oxo-1-pyrimidinyl)-3-hydroxy-2-oxolanyl]methoxy-hydroxyphosphoryl]
oxy-5-(2,4-dioxo-1-pyrimidinyl)-2-oxolanyl]methoxy-hydroxyphosphoryl]oxy-5-(5-
bromo-2,4-dioxo-1-pyrimidinyl)-2-oxolanyl]methoxy-hydroxyphosphoryl]oxy-5-(2,4
-dioxo-1-pyrimidinyl)-2-oxolanyl]methyl
[(2R,3S,5R)-5-(2,4-dioxo-1-pyrimidinyl)-2-(hydroxymethyl)-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,5R)-3-[[(2R,3S,
5R)-3-[[(2R,3S,5R)-3-[[(2R,3S,5R<
/I>)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosp
horyl]oxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy
-5-(5-bromo-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-
5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl
[(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-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,3S,5R)-3-[[(2R,3S,5R)-3-[[(2R,3S,5R)-3-[[(2R,3S,5R)-5
-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]
oxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(5-
bromo-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(2,4
-dioxopyrimidin-1-yl)oxolan-2-yl]methyl
[(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-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,3S,5R)-3-[[(2R,3S,5R)-3-[[(2R,3S,5R)-3-[[(2R,3S,5R)-5
-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-3-oxidanyl-oxolan-2-yl]methoxy-oxid
anyl-phosphoryl]oxy-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]oxolan-2-yl]methox
y-oxidanyl-phosphoryl]oxy-5-[5-bromanyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]o
xolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-5-[2,4-bis(oxidanylidene)pyrimidin-
1-yl]oxolan-2-yl]methyl
[(2R,3S,5R)-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-2-(hydroxymethyl)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,5R)-3-[[(2R,3S,5R)-3-[[(2R,3S,5R)-3-[[(2R,3S,5R)-5
-(4-amino-2-keto-pyrimidin-1-yl)-3-hydroxy-tetrahydrofuran-2-yl]methoxy-hydrox
y-phosphoryl]oxy-5-(2,4-diketopyrimidin-1-yl)tetrahydrofuran-2-yl]methoxy-hydr
oxy-phosphoryl]oxy-5-(5-bromo-2,4-diketo-pyrimidin-1-yl)tetrahydrofuran-2-yl]m
ethoxy-hydroxy-phosphoryl]oxy-5-(2,4-diketopyrimidin-1-yl)tetrahydrofuran-2-yl
]methyl
[(2R,3S,5R)-5-(2,4-diketopyrimidin-1-yl)-2-methylol-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/C45H56BrN11O32P4/c46-20-14-57(45(68)52-40(20)63)3
9-13-25(89-93(75,76)79-18-29-23(11-37(84-29)55-7-3-33(61)50-43(55)66)87-90(69,
70)77-16-27-21(59)9-35(82-27)53-5-1-31(47)48-41(53)64)30(85-39)19-80-92(73,74)
88-24-12-38(56-8-4-34(62)51-44(56)67)83-28(24)17-78-91(71,72)86-22-10-36(81-26
(22)15-58)54-6-2-32(60)49-42(54)65/h1-8,14,21-30,35-39,58-59H,9-13,15-19H2,(H,
69,70)(H,71,72)(H,73,74)(H,75,76)(H2,47,48,64)(H,49,60,65)(H,50,61,66)(H,51,62
,67)(H,52,63,68)/t21-,22-,23-,24-,25-,26+,27+,28+,29+,30+,35+,36+,37+,38+,39+/
m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "DKDIIUXRFNYPAJ-OBRHYHRYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { -92, 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 "1465.12267"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C45H56BrN11O32P4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "1466.8"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1C(C(OC1N2C=CC(=NC2=O)N)COP(=O)(O)OC3CC(OC3COP(=O)(O)OC4C
C(OC4COP(=O)(O)OC5CC(OC5COP(=O)(O)OC6CC(OC6CO)N7C=CC(=O)NC7=O)N8C=CC(=O)NC8=O)
N9C=C(C(=O)NC9=O)Br)N1C=CC(=O)NC1=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[C@@H]([C@H](O[C@H]1N2C=CC(=NC2=O)N)COP(=O)(O)O[C@H]3C[C
@@H](O[C@@H]3COP(=O)(O)O[C@H]4C[C@@H](O[C@@H]4COP(=O)(O)O[C@H]5C[C@@H](O[C@@H]
5COP(=O)(O)O[C@H]6C[C@@H](O[C@@H]6CO)N7C=CC(=O)NC7=O)N8C=CC(=O)NC8=O)N9C=C(C(=
O)NC9=O)Br)N1C=CC(=O)NC1=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 { 566, 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 "1465.12267"
}
},
count {
heavy-atom 93,
atom-chiral 15,
atom-chiral-def 15,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}