PC-Compounds ::= {
{
id {
id cid 42609684
},
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,
150,
151,
152,
153
},
element {
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,
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,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
1,
1,
2,
2,
2,
2,
3,
3,
3,
3,
4,
4,
4,
4,
5,
5,
6,
6,
7,
8,
8,
9,
10,
11,
12,
12,
13,
14,
14,
15,
15,
16,
16,
17,
18,
19,
20,
21,
21,
23,
24,
27,
27,
28,
29,
30,
32,
33,
34,
35,
36,
37,
37,
37,
38,
38,
38,
39,
39,
39,
40,
40,
40,
41,
41,
41,
42,
42,
42,
43,
43,
43,
44,
44,
45,
45,
46,
46,
47,
47,
47,
48,
48,
48,
49,
49,
49,
50,
50,
50,
51,
51,
52,
52,
53,
53,
53,
54,
54,
55,
55,
56,
57,
58,
58,
58,
59,
59,
60,
60,
60,
61,
61,
62,
62,
63,
64,
64,
64,
65,
65,
66,
66,
67,
67,
67,
68,
68,
68,
69,
70,
70,
71,
71,
71,
72,
73,
73,
75,
75,
77,
77,
78,
78,
79,
79,
81,
81,
82,
82,
85,
85,
87,
87,
88,
88,
91,
91,
92,
92
},
aid2 {
7,
11,
20,
22,
10,
13,
23,
25,
9,
19,
24,
26,
17,
18,
28,
31,
51,
56,
54,
57,
50,
59,
63,
53,
58,
62,
52,
121,
61,
55,
124,
66,
69,
68,
72,
64,
65,
73,
133,
70,
138,
139,
140,
78,
144,
145,
74,
76,
80,
83,
84,
86,
89,
56,
74,
75,
57,
76,
77,
63,
79,
80,
69,
85,
86,
72,
88,
89,
74,
83,
134,
76,
84,
136,
80,
90,
86,
93,
89,
94,
90,
148,
149,
93,
150,
151,
94,
152,
153,
51,
52,
95,
61,
96,
56,
97,
54,
55,
98,
62,
99,
57,
100,
101,
102,
59,
60,
103,
65,
104,
63,
105,
106,
107,
108,
109,
110,
111,
66,
67,
112,
113,
114,
78,
115,
69,
116,
117,
70,
73,
118,
119,
71,
120,
72,
122,
123,
125,
126,
127,
81,
128,
82,
129,
130,
131,
87,
132,
83,
135,
84,
137,
91,
141,
90,
142,
92,
143,
93,
146,
94,
147
},
order {
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,
single,
single,
single,
single,
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,
double,
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,
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,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 50,
above 7,
top 52,
bottom 51,
below 95,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 51,
above 5,
top 50,
bottom 61,
below 96,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 52,
above 12,
top 56,
bottom 50,
below 97,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 53,
above 9,
top 55,
bottom 54,
below 98,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 54,
above 6,
top 53,
bottom 62,
below 99,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 55,
above 14,
top 57,
bottom 53,
below 100,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 56,
above 5,
top 37,
bottom 52,
below 101,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 57,
above 6,
top 38,
bottom 55,
below 102,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 58,
above 10,
top 60,
bottom 59,
below 103,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 59,
above 8,
top 58,
bottom 65,
below 104,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 63,
above 8,
top 39,
bottom 60,
below 111,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 64,
above 17,
top 67,
bottom 66,
below 112,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 66,
above 15,
top 64,
bottom 78,
below 115,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 68,
above 16,
top 70,
bottom 73,
below 118,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 69,
above 15,
top 40,
bottom 67,
below 119,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 70,
above 21,
top 71,
bottom 68,
below 120,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 72,
above 16,
top 41,
bottom 71,
below 125,
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,
150,
151,
152,
153
},
conformers {
{
x {
{ 35617, 10, -4 },
{ 69129, 10, -4 },
{ 64598, 10, -4 },
{ 87695, 10, -4 },
{ 50518, 10, -4 },
{ 32874, 10, -4 },
{ 3155, 10, -3 },
{ 99733, 10, -4 },
{ 55087, 10, -4 },
{ 75006, 10, -4 },
{ 39684, 10, -4 },
{ 24827, 10, -4 },
{ 63251, 10, -4 },
{ 57361, 10, -4 },
{ 104457, 10, -4 },
{ 88788, 10, -4 },
{ 9683, 10, -3 },
{ 91762, 10, -4 },
{ 74108, 10, -4 },
{ 26482, 10, -4 },
{ 93788, 10, -4 },
{ 44753, 10, -4 },
{ 77219, 10, -4 },
{ 67688, 10, -4 },
{ 61038, 10, -4 },
{ 61507, 10, -4 },
{ 123761, 10, -4 },
{ 83627, 10, -4 },
{ 59748, 10, -4 },
{ 20544, 10, -4 },
{ 78559, 10, -4 },
{ 100778, 10, -4 },
{ 42428, 10, -4 },
{ 31249, 10, -4 },
{ 104511, 10, -4 },
{ 90653, 10, -4 },
{ 42428, 10, -4 },
{ 37486, 10, -4 },
{ 109439, 10, -4 },
{ 89511, 10, -4 },
{ 104666, 10, -4 },
{ 51088, 10, -4 },
{ 25896, 10, -4 },
{ 118099, 10, -4 },
{ 89511, 10, -4 },
{ 106476, 10, -4 },
{ 135419, 10, -4 },
{ 74511, 10, -4 },
{ 122299, 10, -4 },
{ 37428, 10, -4 },
{ 47428, 10, -4 },
{ 34338, 10, -4 },
{ 47656, 10, -4 },
{ 37874, 10, -4 },
{ 48701, 10, -4 },
{ 42428, 10, -4 },
{ 39565, 10, -4 },
{ 84952, 10, -4 },
{ 89952, 10, -4 },
{ 91643, 10, -4 },
{ 53306, 10, -4 },
{ 33807, 10, -4 },
{ 100778, 10, -4 },
{ 97876, 10, -4 },
{ 85884, 10, -4 },
{ 106536, 10, -4 },
{ 90444, 10, -4 },
{ 85698, 10, -4 },
{ 94511, 10, -4 },
{ 93788, 10, -4 },
{ 101878, 10, -4 },
{ 98788, 10, -4 },
{ 76187, 10, -4 },
{ 51088, 10, -4 },
{ 33767, 10, -4 },
{ 27976, 10, -4 },
{ 44918, 10, -4 },
{ 115671, 10, -4 },
{ 118099, 10, -4 },
{ 109439, 10, -4 },
{ 33767, 10, -4 },
{ 42839, 10, -4 },
{ 42428, 10, -4 },
{ 33328, 10, -4 },
{ 79511, 10, -4 },
{ 94511, 10, -4 },
{ 126759, 10, -4 },
{ 114611, 10, -4 },
{ 100598, 10, -4 },
{ 126759, 10, -4 },
{ 74511, 10, -4 },
{ 120489, 10, -4 },
{ 79511, 10, -4 },
{ 116422, 10, -4 },
{ 31304, 10, -4 },
{ 53551, 10, -4 },
{ 33368, 10, -4 },
{ 53444, 10, -4 },
{ 31682, 10, -4 },
{ 53901, 10, -4 },
{ 36903, 10, -4 },
{ 44384, 10, -4 },
{ 81575, 10, -4 },
{ 93853, 10, -4 },
{ 86627, 10, -4 },
{ 94743, 10, -4 },
{ 47733, 10, -4 },
{ 55014, 10, -4 },
{ 295, 10, -2 },
{ 28667, 10, -4 },
{ 105978, 10, -4 },
{ 92087, 10, -4 },
{ 81577, 10, -4 },
{ 80744, 10, -4 },
{ 111354, 10, -4 },
{ 85075, 10, -4 },
{ 868, 10, -2 },
{ 81314, 10, -4 },
{ 8832, 10, -3 },
{ 88264, 10, -4 },
{ 20219, 10, -4 },
{ 107542, 10, -4 },
{ 104978, 10, -4 },
{ 57361, 10, -4 },
{ 95973, 10, -4 },
{ 69991, 10, -4 },
{ 75324, 10, -4 },
{ 28398, 10, -4 },
{ 50814, 10, -4 },
{ 112204, 10, -4 },
{ 120131, 10, -4 },
{ 118099, 10, -4 },
{ 21466, 10, -4 },
{ 56457, 10, -4 },
{ 28398, 10, -4 },
{ 2, 10, 0 },
{ 47446, 10, -4 },
{ 88419, 10, -4 },
{ 76571, 10, -4 },
{ 73752, 10, -4 },
{ 76411, 10, -4 },
{ 132129, 10, -4 },
{ 117133, 10, -4 },
{ 129425, 10, -4 },
{ 77461, 10, -4 },
{ 68311, 10, -4 },
{ 126655, 10, -4 },
{ 140789, 10, -4 },
{ 135419, 10, -4 },
{ 77611, 10, -4 },
{ 68311, 10, -4 },
{ 119778, 10, -4 },
{ 128465, 10, -4 }
},
y {
{ -579, 10, -3 },
{ -37, 10, -2 },
{ -30629, 10, -4 },
{ 24277, 10, -4 },
{ 20946, 10, -4 },
{ -40812, 10, -4 },
{ 3345, 10, -4 },
{ -4164, 10, -4 },
{ -27539, 10, -4 },
{ -1179, 10, -3 },
{ -14926, 10, -4 },
{ 24036, 10, -4 },
{ 439, 10, -3 },
{ -49176, 10, -4 },
{ 53071, 10, -4 },
{ -56102, 10, -4 },
{ 28344, 10, -4 },
{ 15141, 10, -4 },
{ -3372, 10, -3 },
{ -9858, 10, -4 },
{ -30713, 10, -4 },
{ -1723, 10, -4 },
{ 2178, 10, -4 },
{ -21119, 10, -4 },
{ -9578, 10, -4 },
{ -4014, 10, -3 },
{ 451, 10, -2 },
{ 33412, 10, -4 },
{ 36824, 10, -4 },
{ -54423, 10, -4 },
{ 20209, 10, -4 },
{ -34109, 10, -4 },
{ 66824, 10, -4 },
{ -87369, 10, -4 },
{ 71437, 10, -4 },
{ -74373, 10, -4 },
{ 36824, 10, -4 },
{ -58025, 10, -4 },
{ -19109, 10, -4 },
{ 62776, 10, -4 },
{ -64192, 10, -4 },
{ 51824, 10, -4 },
{ -70896, 10, -4 },
{ -34109, 10, -4 },
{ 80097, 10, -4 },
{ -81418, 10, -4 },
{ -34109, 10, -4 },
{ 88757, 10, -4 },
{ -88462, 10, -4 },
{ 11435, 10, -4 },
{ 11435, 10, -4 },
{ 20946, 10, -4 },
{ -3423, 10, -3 },
{ -32151, 10, -4 },
{ -44176, 10, -4 },
{ 26824, 10, -4 },
{ -48243, 10, -4 },
{ -10745, 10, -4 },
{ -2084, 10, -4 },
{ -18176, 10, -4 },
{ 3345, 10, -4 },
{ -23016, 10, -4 },
{ -14109, 10, -4 },
{ 38289, 10, -4 },
{ 7051, 10, -4 },
{ 43289, 10, -4 },
{ 44981, 10, -4 },
{ -46591, 10, -4 },
{ 54116, 10, -4 },
{ -40713, 10, -4 },
{ -46591, 10, -4 },
{ -56102, 10, -4 },
{ -43501, 10, -4 },
{ 41824, 10, -4 },
{ 41824, 10, -4 },
{ -61115, 10, -4 },
{ -64716, 10, -4 },
{ 39222, 10, -4 },
{ -14109, 10, -4 },
{ -29109, 10, -4 },
{ 51824, 10, -4 },
{ -74497, 10, -4 },
{ 56824, 10, -4 },
{ -77588, 10, -4 },
{ 62776, 10, -4 },
{ 71437, 10, -4 },
{ -19109, 10, -4 },
{ -63147, 10, -4 },
{ -73327, 10, -4 },
{ -29109, 10, -4 },
{ 71437, 10, -4 },
{ -71237, 10, -4 },
{ 80097, 10, -4 },
{ -80372, 10, -4 },
{ 12405, 10, -4 },
{ 12405, 10, -4 },
{ 2707, 10, -3 },
{ -36452, 10, -4 },
{ -31827, 10, -4 },
{ -40799, 10, -4 },
{ 29638, 10, -4 },
{ -52145, 10, -4 },
{ -5545, 10, -4 },
{ 2734, 10, -4 },
{ -2182, 10, -3 },
{ -23545, 10, -4 },
{ 627, 10, -4 },
{ -2615, 10, -4 },
{ -18556, 10, -4 },
{ -26483, 10, -4 },
{ -10732, 10, -4 },
{ 36067, 10, -4 },
{ 11511, 10, -4 },
{ 3584, 10, -4 },
{ 47191, 10, -4 },
{ 48081, 10, -4 },
{ 39965, 10, -4 },
{ -50975, 10, -4 },
{ 53792, 10, -4 },
{ -37899, 10, -4 },
{ 19887, 10, -4 },
{ -49113, 10, -4 },
{ -41222, 10, -4 },
{ -55376, 10, -4 },
{ -61626, 10, -4 },
{ -43717, 10, -4 },
{ -49641, 10, -4 },
{ 38724, 10, -4 },
{ -628, 10, -2 },
{ 34082, 10, -4 },
{ 34915, 10, -4 },
{ -7909, 10, -4 },
{ -6213, 10, -4 },
{ 54924, 10, -4 },
{ 54924, 10, -4 },
{ -72812, 10, -4 },
{ -78646, 10, -4 },
{ -27613, 10, -4 },
{ 8344, 10, -4 },
{ -1983, 10, -3 },
{ 57407, 10, -4 },
{ -16009, 10, -4 },
{ -57483, 10, -4 },
{ 42578, 10, -4 },
{ 3406, 10, -3 },
{ 71437, 10, -4 },
{ -70589, 10, -4 },
{ -31009, 10, -4 },
{ -40309, 10, -4 },
{ 94126, 10, -4 },
{ 88757, 10, -4 },
{ -94126, 10, -4 },
{ -87814, 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-up,
wedge-up,
wedge-down,
wedge-up,
wedge-down,
wedge-down,
wedge-down,
wedge-up,
wedge-up,
wedge-up,
wedge-down,
wedge-down,
wedge-down,
wedge-up,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
37,
37,
38,
38,
39,
39,
40,
40,
41,
41,
42,
42,
43,
43,
44,
44,
45,
45,
46,
46,
50,
51,
52,
53,
54,
55,
56,
57,
58,
59,
63,
64,
66,
68,
69,
70,
72,
75,
77,
79,
81,
82,
85,
87,
88,
91,
92
},
aid2 {
74,
75,
76,
77,
79,
80,
85,
86,
88,
89,
74,
83,
76,
84,
80,
90,
86,
93,
89,
94,
7,
61,
12,
9,
62,
14,
37,
38,
10,
65,
39,
17,
78,
73,
40,
21,
41,
81,
82,
87,
83,
84,
91,
90,
92,
93,
94
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2011.04.04"
},
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 { 349, 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 13
},
{
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 '00000371F07FFE038000000000000000000000000001224489122040
81020000000000000000001E00100820000814E18006010003C00710A840237674808000010002
000800001800508310020080000E40000F17221300C0F030020000000000000000000000000000
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)-5-(4-amino-2-oxo-pyrimidin-1-yl)-2-[[[(2R,3S,5
R)-5-(4-amino-2-oxo-pyrimidin-1-yl)-2-(hydroxymethyl)tetrahydrofuran-3-yl]oxy-
hydroxy-phosphoryl]oxymethyl]tetrahydrofuran-3-yl]
[(2R,3S,4R,5R)-3-[[(2R,3S,4R,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-dioxo
pyrimidin-1-yl)-4-hydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-
5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-tetrahydrofuran-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,5R)-5-(4-amino-2-oxo-1-pyrimidinyl)-2-[[[(2R,3S,5R
)-5-(4-amino-2-oxo-1-pyrimidinyl)-2-(hydroxymethyl)-3-oxolanyl]oxy-hydroxyphos
phoryl]oxymethyl]-3-oxolanyl]
[(2R,3S,4R,5R)-3-[[(2R,3S,4R,5R)-3-[[(2R,3S,5R)-5-(4-amino-2-oxo-1-pyrimidiny
l)-3-hydroxy-2-oxolanyl]methoxy-hydroxyphosphoryl]oxy-5-(2,4-dioxo-1-pyrimidin
yl)-4-hydroxy-2-oxolanyl]methoxy-hydroxyphosphoryl]oxy-5-(2,4-dioxo-1-pyrimidi
nyl)-4-hydroxy-2-oxolanyl]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,5R)-5-(4-amino-2-oxopyrimidin
-1-yl)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-
(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]
[(2R,3S,4R,5R)-3-[[(2R,3S,4R
,5R)-3-[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl
)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(2,4-dioxopyrimidin-1-y
l)-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(2,4-dioxopyrimidin-1-
yl)-4-hydroxyoxolan-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,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,5R
)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphos
phoryl]oxymethyl]oxolan-3-yl]
[(2R,3S,4R,5R)-3-[[(2R,3S,4R,5R)-3-[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-y
l)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(2,4-dioxopyrimidin-1-
yl)-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(2,4-dioxopyrimidin-1
-yl)-4-hydroxyoxolan-2-yl]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,5R)-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-2-
[[[(2R,3S,5R)-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-2-(hydroxymethyl)oxo
lan-3-yl]oxy-oxidanyl-phosphoryl]oxymethyl]oxolan-3-yl]
[(2R,3S,4R,5R)-3-[[(2R,3S,4R,5R)-3-[[(2R,3S,5R)-5-(4-azanyl-2-oxidanylidene-p
yrimidin-1-yl)-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-5-[2,4-b
is(oxidanylidene)pyrimidin-1-yl]-4-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosp
horyl]oxy-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-4-oxidanyl-oxolan-2-yl]meth
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)-5-(4-amino-2-keto-pyrimidin-1-yl)-3-[[(2R,3S,4
R,5R)-3-[[(2R,3S,4R,5R)-3-[[(2R,3S,5R)-5-(4-amino-2-keto-pyrimidin-1-yl)-3-hyd
roxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-5-(2,4-diketopyrimidi
n-1-yl)-4-hydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-5-(2,4-d
iketopyrimidin-1-yl)-4-hydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl
]oxy-tetrahydrofuran-2-yl]methyl
[(2R,3S,5R)-5-(4-amino-2-keto-pyrimidin-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/C45H59N13O32P4/c46-27-1-6-54(41(65)49-27)32-11-19
(60)23(83-32)15-78-93(74,75)89-38-26(86-40(36(38)64)58-10-5-31(62)53-45(58)69)
18-81-94(76,77)90-37-25(85-39(35(37)63)57-9-4-30(61)52-44(57)68)17-80-92(72,73
)88-21-13-34(56-8-3-29(48)51-43(56)67)84-24(21)16-79-91(70,71)87-20-12-33(82-2
2(20)14-59)55-7-2-28(47)50-42(55)66/h1-10,19-26,32-40,59-60,63-64H,11-18H2,(H,
70,71)(H,72,73)(H,74,75)(H,76,77)(H2,46,49,65)(H2,47,50,66)(H2,48,51,67)(H,52,
61,68)(H,53,62,69)/t19-,20-,21-,22+,23+,24+,25+,26+,32+,33+,34+,35+,36+,37+,38
+,39+,40+/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "OWQQWONGOINSIC-HYEAVEQHSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { -127, 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 "1417.2339547"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C45H59N13O32P4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "1417.9"
},
{
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)OC3C(OC(C3O)N4C=CC(=O)N
C4=O)COP(=O)(O)OC5C(OC(C5O)N6C=CC(=O)NC6=O)COP(=O)(O)OC7CC(OC7COP(=O)(O)OC8CC(
OC8CO)N9C=CC(=NC9=O)N)N1C=CC(=NC1=O)N)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]3[C
@H](O[C@H]([C@@H]3O)N4C=CC(=O)NC4=O)COP(=O)(O)O[C@@H]5[C@H](O[C@H]([C@@H]5O)N6
C=CC(=O)NC6=O)COP(=O)(O)O[C@H]7C[C@@H](O[C@@H]7COP(=O)(O)O[C@H]8C[C@@H](O[C@@H
]8CO)N9C=CC(=NC9=O)N)N1C=CC(=NC1=O)N)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 { 625, 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 "1417.2339547"
}
},
count {
heavy-atom 94,
atom-chiral 17,
atom-chiral-def 17,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}