PC-Compounds ::= {
{
id {
id cid 53488404
},
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
},
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,
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
},
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,
11,
12,
13,
14,
15,
16,
16,
17,
17,
18,
18,
19,
20,
20,
21,
21,
22,
23,
23,
24,
24,
25,
26,
27,
30,
31,
34,
35,
36,
37,
38,
39,
40,
42,
43,
43,
43,
44,
44,
44,
45,
45,
45,
46,
46,
46,
47,
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,
61,
61,
61,
62,
62,
63,
63,
64,
65,
65,
66,
67,
68,
68,
68,
69,
69,
70,
70,
71,
71,
72,
73,
73,
74,
74,
75,
75,
75,
76,
76,
77,
77,
78,
79,
79,
80,
80,
81,
81,
82,
82,
85,
85,
88,
88,
89,
89,
90,
90,
92,
92,
93,
93,
95,
95,
99,
99
},
aid2 {
10,
14,
25,
28,
9,
15,
26,
29,
13,
19,
30,
32,
12,
22,
31,
33,
27,
40,
41,
58,
64,
60,
66,
63,
67,
56,
57,
70,
72,
61,
68,
71,
74,
59,
131,
62,
132,
75,
78,
73,
65,
133,
69,
134,
80,
76,
139,
77,
140,
141,
142,
79,
147,
148,
83,
84,
86,
87,
91,
98,
159,
100,
64,
81,
83,
66,
82,
84,
67,
85,
86,
72,
87,
88,
78,
91,
92,
83,
94,
84,
96,
86,
97,
87,
98,
149,
91,
100,
151,
94,
153,
154,
96,
155,
156,
97,
157,
158,
58,
59,
101,
60,
62,
102,
71,
103,
64,
104,
73,
105,
63,
65,
106,
66,
107,
74,
108,
109,
67,
110,
111,
112,
69,
70,
113,
72,
114,
79,
115,
116,
117,
118,
119,
120,
121,
122,
76,
80,
123,
77,
124,
78,
125,
126,
127,
128,
129,
130,
89,
135,
90,
136,
93,
137,
95,
138,
94,
143,
96,
144,
99,
145,
97,
146,
98,
150,
100,
152
},
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,
double,
single,
double,
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,
single,
single,
single,
single,
single,
double,
single,
double,
single,
double,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
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 60,
below 102,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 58,
above 6,
top 56,
bottom 71,
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 7,
top 57,
bottom 73,
below 105,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 61,
above 12,
top 65,
bottom 63,
below 106,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 62,
above 17,
top 66,
bottom 57,
below 107,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 63,
above 8,
top 61,
bottom 74,
below 108,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 64,
above 6,
top 43,
bottom 59,
below 109,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 65,
above 20,
top 67,
bottom 61,
below 110,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 66,
above 7,
top 44,
bottom 62,
below 111,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 67,
above 8,
top 45,
bottom 65,
below 112,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 68,
above 13,
top 69,
bottom 70,
below 113,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 69,
above 21,
top 72,
bottom 68,
below 114,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 70,
above 11,
top 68,
bottom 79,
below 115,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 72,
above 11,
top 46,
bottom 69,
below 118,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 75,
above 18,
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 18,
top 47,
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
},
conformers {
{
x {
{ 72571, 10, -4 },
{ 100303, 10, -4 },
{ 43591, 10, -4 },
{ 83548, 10, -4 },
{ 77102, 10, -4 },
{ 107114, 10, -4 },
{ 40848, 10, -4 },
{ 112342, 10, -4 },
{ 96236, 10, -4 },
{ 63061, 10, -4 },
{ 58492, 10, -4 },
{ 87615, 10, -4 },
{ 39523, 10, -4 },
{ 82082, 10, -4 },
{ 104371, 10, -4 },
{ 117992, 10, -4 },
{ 65335, 10, -4 },
{ 55686, 10, -4 },
{ 47658, 10, -4 },
{ 102172, 10, -4 },
{ 32801, 10, -4 },
{ 7948, 10, -3 },
{ 80413, 10, -4 },
{ 65856, 10, -4 },
{ 75661, 10, -4 },
{ 91168, 10, -4 },
{ 71224, 10, -4 },
{ 69481, 10, -4 },
{ 109439, 10, -4 },
{ 34455, 10, -4 },
{ 74412, 10, -4 },
{ 52726, 10, -4 },
{ 92683, 10, -4 },
{ 130067, 10, -4 },
{ 28518, 10, -4 },
{ 113387, 10, -4 },
{ 67722, 10, -4 },
{ 3732, 10, -3 },
{ 50401, 10, -4 },
{ 87047, 10, -4 },
{ 73035, 10, -4 },
{ 2, 10, 0 },
{ 124715, 10, -4 },
{ 4546, 10, -3 },
{ 122047, 10, -4 },
{ 50401, 10, -4 },
{ 45981, 10, -4 },
{ 141657, 10, -4 },
{ 3387, 10, -3 },
{ 130708, 10, -4 },
{ 59062, 10, -4 },
{ 2866, 10, -3 },
{ 153246, 10, -4 },
{ 39222, 10, -4 },
{ 148028, 10, -4 },
{ 102114, 10, -4 },
{ 55629, 10, -4 },
{ 99024, 10, -4 },
{ 112114, 10, -4 },
{ 45848, 10, -4 },
{ 9756, 10, -3 },
{ 56674, 10, -4 },
{ 10256, 10, -3 },
{ 115204, 10, -4 },
{ 104252, 10, -4 },
{ 47539, 10, -4 },
{ 113387, 10, -4 },
{ 45401, 10, -4 },
{ 42311, 10, -4 },
{ 55401, 10, -4 },
{ 89513, 10, -4 },
{ 50401, 10, -4 },
{ 4178, 10, -3 },
{ 98493, 10, -4 },
{ 65468, 10, -4 },
{ 70468, 10, -4 },
{ 63776, 10, -4 },
{ 54641, 10, -4 },
{ 61279, 10, -4 },
{ 69535, 10, -4 },
{ 126794, 10, -4 },
{ 52891, 10, -4 },
{ 132146, 10, -4 },
{ 35949, 10, -4 },
{ 130708, 10, -4 },
{ 122047, 10, -4 },
{ 59062, 10, -4 },
{ 41741, 10, -4 },
{ 136304, 10, -4 },
{ 50812, 10, -4 },
{ 3732, 10, -3 },
{ 45981, 10, -4 },
{ 139368, 10, -4 },
{ 143736, 10, -4 },
{ 41741, 10, -4 },
{ 41302, 10, -4 },
{ 139368, 10, -4 },
{ 50401, 10, -4 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 104929, 10, -4 },
{ 54024, 10, -4 },
{ 98054, 10, -4 },
{ 118238, 10, -4 },
{ 39656, 10, -4 },
{ 95338, 10, -4 },
{ 5635, 10, -3 },
{ 106462, 10, -4 },
{ 116174, 10, -4 },
{ 10907, 10, -3 },
{ 4155, 10, -3 },
{ 118587, 10, -4 },
{ 39278, 10, -4 },
{ 37927, 10, -4 },
{ 61525, 10, -4 },
{ 92424, 10, -4 },
{ 84628, 10, -4 },
{ 55926, 10, -4 },
{ 37473, 10, -4 },
{ 3664, 10, -3 },
{ 94186, 10, -4 },
{ 93353, 10, -4 },
{ 61566, 10, -4 },
{ 73844, 10, -4 },
{ 58958, 10, -4 },
{ 54966, 10, -4 },
{ 55707, 10, -4 },
{ 62988, 10, -4 },
{ 69968, 10, -4 },
{ 63519, 10, -4 },
{ 11547, 10, -3 },
{ 70704, 10, -4 },
{ 96276, 10, -4 },
{ 28193, 10, -4 },
{ 122186, 10, -4 },
{ 58788, 10, -4 },
{ 130708, 10, -4 },
{ 36372, 10, -4 },
{ 82935, 10, -4 },
{ 71752, 10, -4 },
{ 81726, 10, -4 },
{ 9052, 10, -3 },
{ 137593, 10, -4 },
{ 5542, 10, -3 },
{ 5135, 10, -3 },
{ 144737, 10, -4 },
{ 29439, 10, -4 },
{ 73764, 10, -4 },
{ 64431, 10, -4 },
{ 36372, 10, -4 },
{ 23291, 10, -4 },
{ 3732, 10, -3 },
{ 157854, 10, -4 },
{ 154535, 10, -4 },
{ 33326, 10, -4 },
{ 4383, 10, -3 },
{ 148028, 10, -4 },
{ 153397, 10, -4 },
{ 90692, 10, -4 }
},
y {
{ 12657, 10, -4 },
{ -13568, 10, -4 },
{ 37496, 10, -4 },
{ -5877, 10, -3 },
{ 39587, 10, -4 },
{ 19046, 10, -4 },
{ 2475, 10, -4 },
{ -42008, 10, -4 },
{ -4432, 10, -4 },
{ 15748, 10, -4 },
{ 64233, 10, -4 },
{ -49634, 10, -4 },
{ 46632, 10, -4 },
{ 9567, 10, -4 },
{ -22703, 10, -4 },
{ -4432, 10, -4 },
{ -5889, 10, -4 },
{ -80165, 10, -4 },
{ 28361, 10, -4 },
{ -65802, 10, -4 },
{ 67323, 10, -4 },
{ -67905, 10, -4 },
{ -87792, 10, -4 },
{ -103959, 10, -4 },
{ 22168, 10, -4 },
{ -17635, 10, -4 },
{ 47677, 10, -4 },
{ 3147, 10, -4 },
{ -95, 10, -2 },
{ 33429, 10, -4 },
{ -54703, 10, -4 },
{ 41564, 10, -4 },
{ -62837, 10, -4 },
{ -214, 10, -4 },
{ -11137, 10, -4 },
{ -71953, 10, -4 },
{ 8011, 10, -3 },
{ -8011, 10, -3 },
{ 11011, 10, -3 },
{ 40632, 10, -4 },
{ 30452, 10, -4 },
{ -11011, 10, -3 },
{ 16258, 10, -4 },
{ -14738, 10, -4 },
{ -56953, 10, -4 },
{ 8011, 10, -3 },
{ -9511, 10, -3 },
{ 12657, 10, -4 },
{ -27609, 10, -4 },
{ -71953, 10, -4 },
{ 9511, 10, -3 },
{ -9511, 10, -3 },
{ 25529, 10, -4 },
{ -44082, 10, -4 },
{ -71953, 10, -4 },
{ 3658, 10, -4 },
{ 9056, 10, -4 },
{ 13168, 10, -4 },
{ 3658, 10, -4 },
{ 11135, 10, -4 },
{ -48589, 10, -4 },
{ -889, 10, -4 },
{ -39929, 10, -4 },
{ 13168, 10, -4 },
{ -56021, 10, -4 },
{ -4956, 10, -4 },
{ -51953, 10, -4 },
{ 54722, 10, -4 },
{ 64233, 10, -4 },
{ 54722, 10, -4 },
{ 16258, 10, -4 },
{ 7011, 10, -3 },
{ 20271, 10, -4 },
{ -30793, 10, -4 },
{ -78086, 10, -4 },
{ -86746, 10, -4 },
{ -94178, 10, -4 },
{ -9011, 10, -3 },
{ 46632, 10, -4 },
{ -68951, 10, -4 },
{ 2604, 10, -3 },
{ -21429, 10, -4 },
{ 9567, 10, -4 },
{ -17828, 10, -4 },
{ -51953, 10, -4 },
{ -66953, 10, -4 },
{ 8511, 10, -3 },
{ 8511, 10, -3 },
{ 2913, 10, -3 },
{ -31211, 10, -4 },
{ -9011, 10, -3 },
{ -10511, 10, -3 },
{ -56953, 10, -4 },
{ 22439, 10, -4 },
{ 9511, 10, -3 },
{ -34301, 10, -4 },
{ -66953, 10, -4 },
{ 10011, 10, -3 },
{ -11011, 10, -3 },
{ -10511, 10, -3 },
{ -1866, 10, -4 },
{ 15045, 10, -4 },
{ 19292, 10, -4 },
{ 4628, 10, -4 },
{ 1146, 10, -3 },
{ -54377, 10, -4 },
{ -708, 10, -3 },
{ -35111, 10, -4 },
{ 19292, 10, -4 },
{ -59922, 10, -4 },
{ -6561, 10, -4 },
{ -48576, 10, -4 },
{ 55692, 10, -4 },
{ 59849, 10, -4 },
{ 55692, 10, -4 },
{ 21733, 10, -4 },
{ 20076, 10, -4 },
{ 72925, 10, -4 },
{ 24731, 10, -4 },
{ 16804, 10, -4 },
{ -26334, 10, -4 },
{ -3426, 10, -3 },
{ -73268, 10, -4 },
{ -81547, 10, -4 },
{ -9808, 10, -3 },
{ -96302, 10, -4 },
{ 43914, 10, -4 },
{ 40672, 10, -4 },
{ -62766, 10, -4 },
{ -67451, 10, -4 },
{ -10096, 10, -4 },
{ -2789, 10, -4 },
{ -67718, 10, -4 },
{ 63174, 10, -4 },
{ 30189, 10, -4 },
{ -19513, 10, -4 },
{ -45753, 10, -4 },
{ 8201, 10, -3 },
{ -93456, 10, -4 },
{ -105875, 10, -4 },
{ 23457, 10, -4 },
{ -23801, 10, -4 },
{ 35195, 10, -4 },
{ -35359, 10, -4 },
{ -10821, 10, -3 },
{ -53853, 10, -4 },
{ 37073, 10, -4 },
{ -48536, 10, -4 },
{ 9821, 10, -3 },
{ 9821, 10, -3 },
{ -9201, 10, -3 },
{ -11631, 10, -3 },
{ 2138, 10, -3 },
{ 31594, 10, -4 },
{ -45998, 10, -4 },
{ -48231, 10, -4 },
{ -78153, 10, -4 },
{ -68853, 10, -4 },
{ 35616, 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-down,
wedge-up,
wedge-up,
wedge-down,
wedge-down,
wedge-down,
wedge-up,
wedge-up,
wedge-up,
wedge-down,
wedge-down,
wedge-up,
wedge-up,
wedge-up,
wedge-down,
wedge-down,
wedge-down,
wedge-up,
wedge-up,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
43,
43,
44,
44,
45,
45,
46,
46,
47,
47,
48,
48,
49,
49,
50,
50,
51,
51,
52,
52,
56,
57,
58,
59,
60,
61,
62,
63,
64,
65,
66,
67,
68,
69,
70,
72,
75,
76,
77,
78,
81,
82,
85,
88,
89,
90,
92,
93,
95,
99
},
aid2 {
81,
83,
82,
84,
85,
86,
87,
88,
91,
92,
83,
94,
84,
96,
86,
97,
87,
98,
91,
100,
9,
10,
71,
16,
73,
12,
17,
74,
43,
20,
44,
45,
13,
21,
79,
46,
80,
23,
24,
47,
89,
90,
93,
95,
94,
96,
99,
97,
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 { 374, 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 37
},
{
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
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,4R,5R)-3-[[(2R,3S,4R,5R)-5-(4-amino-2-oxo-pyrimidi
n-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-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-
3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-4-hydroxy-te
trahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-4-hydroxy-tetrahydrofuran-2-
yl]methoxy-hydroxy-phosphoryl]oxy-4-hydroxy-tetrahydrofuran-2-yl]methoxy-hydro
xy-phosphoryl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-tetrahydrofuran-2-yl]m
ethoxy-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)-3-[[(2R,3S,4R,5R)-5-(4-amino-2-oxo-1-pyrimi
dinyl)-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-[[(2R,3S,4R,5R)-5-(2,4-dioxo-1-pyrimidinyl)-3,4
-dihydroxy-2-oxolanyl]methoxy-hydroxyphosphoryl]oxy-4-hydroxy-2-oxolanyl]metho
xy-hydroxyphosphoryl]oxy-4-hydroxy-2-oxolanyl]methoxy-hydroxyphosphoryl]oxy-4-
hydroxy-2-oxolanyl]methoxy-hydroxyphosphoryl]oxy-5-(2,4-dioxo-1-pyrimidinyl)-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)-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-[[(2R,
3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2R,
3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan
-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosph
oryl]oxy-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxyoxolan-2-
yl]methoxy-hydroxyphosphoryl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-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)-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-[[(2R,3S,4R,5R)-5-(
4-amino-2-oxopyrimidin-1-yl)-3-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4
-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxyoxolan-2-yl]metho
xy-hydroxyphosphoryl]oxy-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-
hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(2,4-dioxopyrimidin-1-yl)-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)-3-[[(2R,3S,4R,5R)-5-(4-azanyl-2-oxidanylide
ne-pyrimidin-1-yl)-3-[[(2R,3S,4R,5R)-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-y
l)-3-[[(2R,3S,4R,5R)-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-3-[[(2R,3S,4R
,5R)-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]met
hoxy-oxidanyl-phosphoryl]oxy-4-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphory
l]oxy-4-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-4-oxidanyl-oxolan
-2-yl]methoxy-oxidanyl-phosphoryl]oxy-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]
-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)-3-[[(2R,3S,4R,5R)-5-(4-amino-2-keto-pyrimid
in-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,3S,4R,5R)-5-(2,4-diketopyrimidin-1-
yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-4-hydrox
y-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-4-hydroxy-tetrahydrofura
n-2-yl]methoxy-hydroxy-phosphoryl]oxy-4-hydroxy-tetrahydrofuran-2-yl]methoxy-h
ydroxy-phosphoryl]oxy-5-(2,4-diketopyrimidin-1-yl)-4-hydroxy-tetrahydrofuran-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/C45H58N13O37P5/c46-21-1-6-54(41(67)49-21)37-29(64
)33(93-97(74,75)83-12-16-26(61)27(62)36(87-16)57-9-4-24(59)52-44(57)70)18(89-3
7)14-85-99(78,79)95-35-20(91-39(31(35)66)56-8-3-23(48)51-43(56)69)15-86-100(80
,81)94-34-19(90-38(30(34)65)55-7-2-22(47)50-42(55)68)13-84-98(76,77)92-32-17(1
1-82-96(72)73)88-40(28(32)63)58-10-5-25(60)53-45(58)71/h1-10,16-20,26-40,61-66
H,11-15H2,(H12-,46,47,48,49,50,51,52,53,59,60,67,68,69,70,71,72,73,74,75,76,77
,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 "IWXVHBSTXZDPEY-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 { -155, 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 "1528.1822898"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C45H59N13O37P5+"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "1528.9"
},
{
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(=
O)NC4=O)CO[P+](=O)O)OP(=O)(O)OCC5C(C(C(O5)N6C=CC(=NC6=O)N)O)OP(=O)(O)OCC7C(C(C
(O7)N8C=CC(=NC8=O)N)O)OP(=O)(O)OCC9C(C(C(O9)N1C=CC(=O)NC1=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(=O)NC4=O)CO[P+](=O)O)OP(=O)(O)OC[C@@H]5[C@H
]([C@H]([C@@H](O5)N6C=CC(=NC6=O)N)O)OP(=O)(O)OC[C@@H]7[C@H]([C@H]([C@@H](O7)N8
C=CC(=NC8=O)N)O)OP(=O)(O)OC[C@@H]9[C@H]([C@H]([C@@H](O9)N1C=CC(=O)NC1=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 { 712, 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 "1528.1822898"
}
},
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
}
}
}