PC-Compounds ::= {
{
id {
id cid 50904893
},
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,
154,
155,
156,
157,
158,
159,
160,
161
},
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,
o,
o,
o,
o,
o,
o,
o,
o,
o,
n,
n,
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,
h,
h
},
charge {
{
aid 5,
value 1
}
}
},
bonds {
aid1 {
1,
1,
1,
1,
2,
2,
2,
2,
3,
3,
3,
3,
4,
4,
4,
4,
5,
5,
5,
6,
6,
7,
7,
8,
8,
9,
10,
11,
12,
12,
13,
14,
15,
16,
16,
17,
17,
18,
19,
19,
20,
20,
21,
21,
22,
23,
23,
24,
24,
25,
26,
27,
30,
31,
34,
35,
36,
37,
38,
39,
41,
41,
41,
42,
42,
42,
43,
43,
43,
44,
44,
44,
45,
45,
45,
46,
46,
47,
47,
48,
48,
49,
49,
50,
50,
51,
51,
51,
52,
52,
52,
53,
53,
53,
54,
54,
54,
55,
55,
55,
56,
56,
56,
57,
57,
57,
58,
58,
59,
59,
60,
60,
60,
61,
61,
62,
62,
63,
63,
64,
65,
65,
66,
67,
68,
68,
68,
69,
69,
70,
70,
71,
71,
72,
72,
73,
73,
74,
75,
75,
75,
76,
76,
77,
77,
78,
79,
79,
80,
80,
81,
81,
82,
82,
84,
84,
87,
87,
89,
89,
90,
90,
91,
91,
92,
92,
97,
97,
99,
99
},
aid2 {
10,
13,
25,
28,
9,
15,
26,
29,
14,
18,
30,
32,
11,
22,
31,
33,
27,
39,
40,
58,
64,
61,
66,
63,
67,
56,
57,
60,
71,
74,
70,
68,
72,
59,
131,
62,
132,
73,
65,
133,
75,
78,
69,
136,
80,
76,
138,
77,
140,
141,
142,
79,
147,
148,
83,
85,
86,
88,
93,
161,
64,
81,
83,
66,
82,
85,
67,
84,
86,
74,
87,
88,
78,
92,
93,
83,
94,
85,
95,
86,
96,
88,
98,
93,
100,
94,
151,
152,
95,
153,
154,
96,
155,
156,
98,
157,
158,
100,
159,
160,
58,
59,
101,
61,
62,
102,
70,
103,
64,
104,
63,
65,
105,
73,
106,
66,
107,
72,
108,
109,
67,
110,
111,
112,
69,
71,
113,
74,
114,
115,
116,
79,
117,
118,
119,
121,
122,
120,
76,
80,
123,
77,
124,
78,
125,
126,
127,
128,
129,
130,
89,
134,
90,
135,
91,
137,
97,
139,
94,
143,
95,
144,
96,
145,
99,
146,
98,
149,
100,
150
},
order {
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
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,
double,
double,
double,
double,
double,
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,
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,
single,
double,
single,
double,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 56,
above 9,
top 59,
bottom 58,
below 101,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 57,
above 10,
top 62,
bottom 61,
below 102,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 58,
above 6,
top 56,
bottom 70,
below 103,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 59,
above 16,
top 64,
bottom 56,
below 104,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 60,
above 11,
top 65,
bottom 63,
below 105,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 61,
above 7,
top 57,
bottom 73,
below 106,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 62,
above 17,
top 66,
bottom 57,
below 107,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 63,
above 8,
top 60,
bottom 72,
below 108,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 64,
above 6,
top 41,
bottom 59,
below 109,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 65,
above 19,
top 67,
bottom 60,
below 110,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 66,
above 7,
top 42,
bottom 62,
below 111,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 67,
above 8,
top 43,
bottom 65,
below 112,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 68,
above 14,
top 69,
bottom 71,
below 113,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 69,
above 21,
top 74,
bottom 68,
below 114,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 71,
above 12,
top 68,
bottom 79,
below 117,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 74,
above 12,
top 44,
bottom 69,
below 120,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 75,
above 20,
top 76,
bottom 80,
below 123,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 76,
above 23,
top 77,
bottom 75,
below 124,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 77,
above 24,
top 78,
bottom 76,
below 125,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 78,
above 20,
top 45,
bottom 77,
below 126,
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,
154,
155,
156,
157,
158,
159,
160,
161
},
conformers {
{
x {
{ 125172, 10, -4 },
{ 141927, 10, -4 },
{ 9166, 10, -3 },
{ 186731, 10, -4 },
{ 73094, 10, -4 },
{ 113133, 10, -4 },
{ 110271, 10, -4 },
{ 155007, 10, -4 },
{ 13786, 10, -3 },
{ 129239, 10, -4 },
{ 17722, 10, -3 },
{ 61056, 10, -4 },
{ 121104, 10, -4 },
{ 85782, 10, -4 },
{ 145995, 10, -4 },
{ 123303, 10, -4 },
{ 135962, 10, -4 },
{ 97538, 10, -4 },
{ 179494, 10, -4 },
{ 221274, 10, -4 },
{ 71225, 10, -4 },
{ 196241, 10, -4 },
{ 210396, 10, -4 },
{ 232151, 10, -4 },
{ 134307, 10, -4 },
{ 151063, 10, -4 },
{ 69027, 10, -4 },
{ 116036, 10, -4 },
{ 132792, 10, -4 },
{ 8357, 10, -3 },
{ 189821, 10, -4 },
{ 9975, 10, -3 },
{ 183641, 10, -4 },
{ 94767, 10, -4 },
{ 135682, 10, -4 },
{ 142677, 10, -4 },
{ 4269, 10, -3 },
{ 244227, 10, -4 },
{ 67216, 10, -4 },
{ 83039, 10, -4 },
{ 103428, 10, -4 },
{ 118361, 10, -4 },
{ 159619, 10, -4 },
{ 5135, 10, -3 },
{ 238874, 10, -4 },
{ 86107, 10, -4 },
{ 127021, 10, -4 },
{ 14803, 10, -3 },
{ 3403, 10, -3 },
{ 255816, 10, -4 },
{ 77447, 10, -4 },
{ 118361, 10, -4 },
{ 153382, 10, -4 },
{ 25369, 10, -4 },
{ 267406, 10, -4 },
{ 127915, 10, -4 },
{ 123361, 10, -4 },
{ 122915, 10, -4 },
{ 121223, 10, -4 },
{ 169789, 10, -4 },
{ 113361, 10, -4 },
{ 126451, 10, -4 },
{ 160007, 10, -4 },
{ 112088, 10, -4 },
{ 170834, 10, -4 },
{ 118361, 10, -4 },
{ 161699, 10, -4 },
{ 75837, 10, -4 },
{ 69146, 10, -4 },
{ 126982, 10, -4 },
{ 70837, 10, -4 },
{ 15594, 10, -3 },
{ 107483, 10, -4 },
{ 6001, 10, -3 },
{ 213183, 10, -4 },
{ 216274, 10, -4 },
{ 226274, 10, -4 },
{ 229364, 10, -4 },
{ 74904, 10, -4 },
{ 203673, 10, -4 },
{ 103428, 10, -4 },
{ 109701, 10, -4 },
{ 94767, 10, -4 },
{ 167051, 10, -4 },
{ 127021, 10, -4 },
{ 150109, 10, -4 },
{ 5135, 10, -3 },
{ 4269, 10, -3 },
{ 94767, 10, -4 },
{ 109701, 10, -4 },
{ 164972, 10, -4 },
{ 240953, 10, -4 },
{ 246306, 10, -4 },
{ 86107, 10, -4 },
{ 118361, 10, -4 },
{ 155461, 10, -4 },
{ 4269, 10, -3 },
{ 3403, 10, -3 },
{ 250464, 10, -4 },
{ 257895, 10, -4 },
{ 131291, 10, -4 },
{ 120546, 10, -4 },
{ 119013, 10, -4 },
{ 127212, 10, -4 },
{ 175577, 10, -4 },
{ 107237, 10, -4 },
{ 130835, 10, -4 },
{ 153816, 10, -4 },
{ 106888, 10, -4 },
{ 17051, 10, -3 },
{ 123885, 10, -4 },
{ 15571, 10, -3 },
{ 78059, 10, -4 },
{ 64328, 10, -4 },
{ 132122, 10, -4 },
{ 131289, 10, -4 },
{ 66935, 10, -4 },
{ 161956, 10, -4 },
{ 155507, 10, -4 },
{ 54811, 10, -4 },
{ 105774, 10, -4 },
{ 113056, 10, -4 },
{ 212213, 10, -4 },
{ 219088, 10, -4 },
{ 232397, 10, -4 },
{ 233748, 10, -4 },
{ 80044, 10, -4 },
{ 79211, 10, -4 },
{ 206583, 10, -4 },
{ 198787, 10, -4 },
{ 129199, 10, -4 },
{ 140569, 10, -4 },
{ 184864, 10, -4 },
{ 108797, 10, -4 },
{ 104332, 10, -4 },
{ 66617, 10, -4 },
{ 172947, 10, -4 },
{ 212917, 10, -4 },
{ 5672, 10, -3 },
{ 22963, 10, -3 },
{ 139323, 10, -4 },
{ 151711, 10, -4 },
{ 94767, 10, -4 },
{ 104332, 10, -4 },
{ 169579, 10, -4 },
{ 236346, 10, -4 },
{ 84218, 10, -4 },
{ 185672, 10, -4 },
{ 4269, 10, -3 },
{ 251753, 10, -4 },
{ 77447, 10, -4 },
{ 72078, 10, -4 },
{ 112992, 10, -4 },
{ 12373, 10, -3 },
{ 15799, 10, -3 },
{ 147486, 10, -4 },
{ 2, 10, 0 },
{ 25369, 10, -4 },
{ 268695, 10, -4 },
{ 272013, 10, -4 },
{ 6105, 10, -3 }
},
y {
{ 24085, 10, -4 },
{ -21117, 10, -4 },
{ 26176, 10, -4 },
{ -38911, 10, -4 },
{ 54152, 10, -4 },
{ -4355, 10, -4 },
{ 50821, 10, -4 },
{ -49093, 10, -4 },
{ -11981, 10, -4 },
{ 33221, 10, -4 },
{ -35821, 10, -4 },
{ 25712, 10, -4 },
{ 1495, 10, -3 },
{ 18086, 10, -4 },
{ -30252, 10, -4 },
{ -28149, 10, -4 },
{ 53912, 10, -4 },
{ 34266, 10, -4 },
{ -57457, 10, -4 },
{ -32522, 10, -4 },
{ 1918, 10, -4 },
{ -42001, 10, -4 },
{ -56001, 10, -4 },
{ -56001, 10, -4 },
{ 20018, 10, -4 },
{ -1705, 10, -3 },
{ 45017, 10, -4 },
{ 28153, 10, -4 },
{ -25184, 10, -4 },
{ 32054, 10, -4 },
{ -294, 10, -2 },
{ 20298, 10, -4 },
{ -48422, 10, -4 },
{ -43, 10, -2 },
{ 66699, 10, -4 },
{ -62705, 10, -4 },
{ 25767, 10, -4 },
{ -51783, 10, -4 },
{ 62242, 10, -4 },
{ 55198, 10, -4 },
{ -193, 10, -2 },
{ 66699, 10, -4 },
{ -66306, 10, -4 },
{ 10767, 10, -4 },
{ -3531, 10, -3 },
{ -193, 10, -2 },
{ 81699, 10, -4 },
{ -79178, 10, -4 },
{ 10767, 10, -4 },
{ -38911, 10, -4 },
{ -343, 10, -2 },
{ 96699, 10, -4 },
{ -95651, 10, -4 },
{ -4233, 10, -4 },
{ -26039, 10, -4 },
{ -10936, 10, -4 },
{ 41311, 10, -4 },
{ -2276, 10, -4 },
{ -18368, 10, -4 },
{ -42512, 10, -4 },
{ 41311, 10, -4 },
{ 50821, 10, -4 },
{ -40433, 10, -4 },
{ -143, 10, -2 },
{ -52457, 10, -4 },
{ 56699, 10, -4 },
{ -56525, 10, -4 },
{ 19131, 10, -4 },
{ 117, 10, -2 },
{ 686, 10, -3 },
{ 27791, 10, -4 },
{ -31298, 10, -4 },
{ 33221, 10, -4 },
{ 15767, 10, -4 },
{ -384, 10, -2 },
{ -47911, 10, -4 },
{ -47911, 10, -4 },
{ -384, 10, -2 },
{ 36927, 10, -4 },
{ -3531, 10, -3 },
{ -293, 10, -2 },
{ 71699, 10, -4 },
{ -143, 10, -2 },
{ -72998, 10, -4 },
{ 71699, 10, -4 },
{ -69396, 10, -4 },
{ 767, 10, -4 },
{ 15767, 10, -4 },
{ -343, 10, -2 },
{ 81699, 10, -4 },
{ -82779, 10, -4 },
{ -25528, 10, -4 },
{ -42001, 10, -4 },
{ -293, 10, -2 },
{ 86699, 10, -4 },
{ -85869, 10, -4 },
{ -4233, 10, -4 },
{ 767, 10, -4 },
{ -22438, 10, -4 },
{ -2913, 10, -3 },
{ -5736, 10, -4 },
{ 35787, 10, -4 },
{ 2542, 10, -4 },
{ -19972, 10, -4 },
{ -44734, 10, -4 },
{ 42281, 10, -4 },
{ 46437, 10, -4 },
{ -40109, 10, -4 },
{ -10923, 10, -4 },
{ -58649, 10, -4 },
{ 59514, 10, -4 },
{ -58129, 10, -4 },
{ 13343, 10, -4 },
{ 7798, 10, -4 },
{ 3393, 10, -4 },
{ 1132, 10, -3 },
{ 32609, 10, -4 },
{ -29798, 10, -4 },
{ -25113, 10, -4 },
{ 19144, 10, -4 },
{ 27261, 10, -4 },
{ 30503, 10, -4 },
{ -32276, 10, -4 },
{ -53435, 10, -4 },
{ -46941, 10, -4 },
{ -42784, 10, -4 },
{ 3346, 10, -3 },
{ 41386, 10, -4 },
{ -29836, 10, -4 },
{ -31493, 10, -4 },
{ -30065, 10, -4 },
{ 49763, 10, -4 },
{ -54357, 10, -4 },
{ -324, 10, -2 },
{ 68599, 10, -4 },
{ -2231, 10, -4 },
{ -71082, 10, -4 },
{ -61665, 10, -4 },
{ -2333, 10, -4 },
{ -61665, 10, -4 },
{ 23662, 10, -4 },
{ -10884, 10, -4 },
{ -405, 10, -2 },
{ 84799, 10, -4 },
{ -86928, 10, -4 },
{ -2138, 10, -3 },
{ 3822, 10, -3 },
{ -24793, 10, -4 },
{ -10433, 10, -4 },
{ -16374, 10, -4 },
{ -405, 10, -2 },
{ -312, 10, -2 },
{ 99799, 10, -4 },
{ 99799, 10, -4 },
{ -99799, 10, -4 },
{ -97567, 10, -4 },
{ -1133, 10, -4 },
{ -10433, 10, -4 },
{ -19975, 10, -4 },
{ -30188, 10, -4 },
{ 61594, 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-up,
wedge-down,
wedge-down,
wedge-down,
wedge-up,
wedge-up,
wedge-down,
wedge-up,
wedge-up,
wedge-down,
wedge-down,
wedge-up,
wedge-down,
wedge-down,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
41,
41,
42,
42,
43,
43,
44,
44,
45,
45,
46,
46,
47,
47,
48,
48,
49,
49,
50,
50,
56,
57,
58,
59,
60,
61,
62,
63,
64,
65,
66,
67,
68,
69,
71,
74,
75,
76,
77,
78,
81,
82,
84,
87,
89,
90,
91,
92,
97,
99
},
aid2 {
81,
83,
82,
85,
84,
86,
87,
88,
92,
93,
83,
94,
85,
95,
86,
96,
88,
98,
93,
100,
9,
10,
70,
16,
11,
73,
17,
72,
41,
19,
42,
43,
14,
21,
79,
44,
80,
23,
24,
45,
89,
90,
91,
97,
94,
95,
96,
99,
98,
100
}
}
}
}
}
},
charge 1,
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 { 377, 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 35
},
{
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 16
},
{
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 28
},
{
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
81020000000000000000001E00100820000814E18006010003400710A840226674808000010002
000800001800108310020080000E4000071602130000F030020000000000000000000000000000
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-(4-amino-2-oxo-pyrimidin-1-yl)-3-[[(2R,3S
,4R,5R)-5-(4-amino-2-oxo-pyrimidin-1-yl)-3-[[(2R,3S,4R,5R)-5-(4-amino-2-oxo-py
rimidin-1-yl)-3-[[(2R,3S,4R,5R)-5-(4-amino-2-oxo-pyrimidin-1-yl)-3-[[(2R,3S,4R
,5R)-5-(4-amino-2-oxo-pyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]metho
xy-hydroxy-phosphoryl]oxy-4-hydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosp
horyl]oxy-4-hydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-4-hydr
oxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-4-hydroxy-tetrahydrofu
ran-2-yl]methoxy-hydroxy-oxo-phosphonium"
},
{
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-(4-amino-2-oxo-1-pyrimidinyl)-3-[[(2R,3S,
4R,5R)-5-(4-amino-2-oxo-1-pyrimidinyl)-3-[[(2R,3S,4R,5R)-5-(4-amino-2-oxo-1-py
rimidinyl)-3-[[(2R,3S,4R,5R)-5-(4-amino-2-oxo-1-pyrimidinyl)-3-[[(2R,3S,4R,5R)
-5-(4-amino-2-oxo-1-pyrimidinyl)-3,4-dihydroxy-2-oxolanyl]methoxy-hydroxyphosp
horyl]oxy-4-hydroxy-2-oxolanyl]methoxy-hydroxyphosphoryl]oxy-4-hydroxy-2-oxola
nyl]methoxy-hydroxyphosphoryl]oxy-4-hydroxy-2-oxolanyl]methoxy-hydroxyphosphor
yl]oxy-4-hydroxy-2-oxolanyl]methoxy-hydroxy-oxophosphonium"
},
{
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-(4-amino-2-ox
opyrimidin-1-yl)-3-[[(2R,3S,4R,5R)-5-(4-amino-2-ox
opyrimidin-1-yl)-3-[[(2R,3S,4R,5R)-5-(4-amino-2-ox
opyrimidin-1-yl)-3-[[(2R,3S,4R,5R)-5-(4-amino-2-ox
opyrimidin-1-yl)-3-[[(2R,3S,4R,5R)-5-(4-amino-2-ox
opyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydr
oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxyoxolan-2-yl]methoxy-hydr
oxyphosphoryl]oxy-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxy
oxolan-2-yl]methoxy-hydroxy-oxophosphanium"
},
{
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-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2R,3S,
4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrim
idin-1-yl)-3-[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2R,3S,4R,5R)
-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosp
horyl]oxy-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxyoxolan-2
-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphor
yl]oxy-4-hydroxyoxolan-2-yl]methoxy-hydroxy-oxophosphanium"
},
{
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-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)
-3-[[(2R,3S,4R,5R)-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-3-[[(2R,3S,4R,5
R)-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-3-[[(2R,3S,4R,5R)-5-(4-azanyl-2
-oxidanylidene-pyrimidin-1-yl)-3-[[(2R,3S,4R,5R)-5-(4-azanyl-2-oxidanylidene-p
yrimidin-1-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-4-
oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-4-oxidanyl-oxolan-2-yl]me
thoxy-oxidanyl-phosphoryl]oxy-4-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphor
yl]oxy-4-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-oxidanylidene-phosphanium"
},
{
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-(4-amino-2-keto-pyrimidin-1-yl)-3-[[(2R,3
S,4R,5R)-5-(4-amino-2-keto-pyrimidin-1-yl)-3-[[(2R,3S,4R,5R)-5-(4-amino-2-keto
-pyrimidin-1-yl)-3-[[(2R,3S,4R,5R)-5-(4-amino-2-keto-pyrimidin-1-yl)-3-[[(2R,3
S,4R,5R)-5-(4-amino-2-keto-pyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]
methoxy-hydroxy-phosphoryl]oxy-4-hydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-
phosphoryl]oxy-4-hydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-4
-hydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-4-hydroxy-tetrahy
drofuran-2-yl]methoxy-hydroxy-keto-phosphonium"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C45H60N15O35P5/c46-21-1-6-56(41(67)51-21)36-27(62
)26(61)16(87-36)12-83-97(74,75)93-33-18(89-38(29(33)64)58-8-3-23(48)53-43(58)6
9)14-85-99(78,79)95-35-20(91-40(31(35)66)60-10-5-25(50)55-45(60)71)15-86-100(8
0,81)94-34-19(90-39(30(34)65)59-9-4-24(49)54-44(59)70)13-84-98(76,77)92-32-17(
11-82-96(72)73)88-37(28(32)63)57-7-2-22(47)52-42(57)68/h1-10,16-20,26-40,61-66
H,11-15H2,(H14-,46,47,48,49,50,51,52,53,54,55,67,68,69,70,71,72,73,74,75,76,77
,78,79,80,81)/p+1/t16-,17-,18-,19-,20-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-
,36-,37-,38-,39-,40-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "CITGBMFGIKPOCZ-PBHKDVFFSA-O"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { -162, 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 "1526.2142587"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C45H61N15O35P5+"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "1526.9"
},
{
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)N=C1N)C2C(C(C(O2)COP(=O)(O)OC3C(OC(C3O)N4C=CC(=
NC4=O)N)COP(=O)(O)OC5C(OC(C5O)N6C=CC(=NC6=O)N)COP(=O)(O)OC7C(OC(C7O)N8C=CC(=NC
8=O)N)COP(=O)(O)OC9C(OC(C9O)N1C=CC(=NC1=O)N)CO[P+](=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)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O[
C@@H]3[C@H](O[C@H]([C@@H]3O)N4C=CC(=NC4=O)N)COP(=O)(O)O[C@@H]5[C@H](O[C@H]([C@
@H]5O)N6C=CC(=NC6=O)N)COP(=O)(O)O[C@@H]7[C@H](O[C@H]([C@@H]7O)N8C=CC(=NC8=O)N)
COP(=O)(O)O[C@@H]9[C@H](O[C@H]([C@@H]9O)N1C=CC(=NC1=O)N)CO[P+](=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 { 731, 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 "1526.2142587"
}
},
count {
heavy-atom 100,
atom-chiral 20,
atom-chiral-def 20,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}