PC-Compounds ::= {
{
id {
id cid 46877368
},
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
},
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,
n,
n,
n,
n,
n,
n,
n,
n,
n,
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,
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,
7,
8,
9,
10,
11,
11,
12,
12,
13,
14,
14,
15,
16,
16,
17,
18,
18,
19,
19,
20,
21,
22,
24,
27,
28,
30,
30,
30,
31,
31,
31,
32,
32,
32,
33,
33,
33,
34,
34,
35,
35,
36,
36,
37,
37,
38,
38,
38,
39,
39,
40,
40,
40,
41,
41,
42,
42,
42,
43,
43,
44,
44,
45,
45,
45,
46,
46,
47,
47,
48,
48,
49,
49,
49,
50,
50,
50,
51,
51,
51,
52,
52,
53,
53,
53,
54,
54,
54,
55,
55,
56,
56,
56,
57,
58,
58,
59,
59,
60,
60,
61,
62,
62,
62,
63,
63,
64,
65,
65,
66,
66,
67,
67,
68,
68,
68,
69,
69,
70,
70,
71,
72,
72,
73,
73,
74,
75,
78,
80,
81,
82,
83,
85,
89,
90,
92,
93
},
aid2 {
8,
13,
21,
23,
10,
15,
22,
25,
9,
17,
24,
26,
20,
27,
28,
29,
57,
58,
60,
61,
64,
65,
54,
56,
62,
68,
71,
55,
118,
66,
59,
119,
67,
63,
120,
73,
69,
121,
70,
122,
72,
123,
128,
129,
144,
145,
57,
74,
76,
61,
75,
77,
64,
78,
79,
71,
83,
84,
76,
80,
77,
81,
79,
82,
74,
89,
76,
124,
125,
75,
90,
77,
126,
127,
78,
92,
79,
130,
131,
84,
85,
83,
93,
84,
134,
135,
86,
89,
87,
90,
88,
92,
86,
137,
138,
87,
139,
140,
88,
142,
143,
91,
93,
91,
146,
147,
55,
57,
94,
58,
95,
59,
61,
96,
97,
67,
98,
60,
99,
66,
100,
101,
63,
64,
102,
65,
103,
104,
72,
105,
106,
107,
108,
109,
69,
73,
110,
70,
111,
71,
112,
113,
114,
115,
116,
117,
80,
81,
82,
86,
87,
88,
85,
91,
132,
133,
136,
141
},
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,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
double,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
double,
single,
double,
single,
double,
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,
double,
double,
double,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 54,
above 8,
top 57,
bottom 55,
below 94,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 55,
above 12,
top 54,
bottom 58,
below 95,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 56,
above 9,
top 61,
bottom 59,
below 96,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 57,
above 5,
top 30,
bottom 54,
below 97,
parity any,
type tetrahedral
},
tetrahedral {
center 58,
above 5,
top 55,
bottom 67,
below 98,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 59,
above 14,
top 56,
bottom 60,
below 99,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 60,
above 6,
top 59,
bottom 66,
below 100,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 61,
above 6,
top 31,
bottom 56,
below 101,
parity any,
type tetrahedral
},
tetrahedral {
center 62,
above 10,
top 64,
bottom 63,
below 102,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 63,
above 16,
top 62,
bottom 65,
below 103,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 64,
above 7,
top 32,
bottom 62,
below 104,
parity any,
type tetrahedral
},
tetrahedral {
center 65,
above 7,
top 63,
bottom 72,
below 105,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 68,
above 11,
top 69,
bottom 73,
below 110,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 69,
above 18,
top 70,
bottom 68,
below 111,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 70,
above 19,
top 71,
bottom 69,
below 112,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 71,
above 11,
top 33,
bottom 70,
below 113,
parity any,
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
},
conformers {
{
x {
{ 132099, 10, -4 },
{ 89463, 10, -4 },
{ 170537, 10, -4 },
{ 34152, 10, -4 },
{ 99497, 10, -4 },
{ 167115, 10, -4 },
{ 62613, 10, -4 },
{ 122956, 10, -4 },
{ 175522, 10, -4 },
{ 8639, 10, -3 },
{ 169665, 10, -4 },
{ 122994, 10, -4 },
{ 141241, 10, -4 },
{ 153881, 10, -4 },
{ 92537, 10, -4 },
{ 70197, 10, -4 },
{ 165552, 10, -4 },
{ 148934, 10, -4 },
{ 144448, 10, -4 },
{ 43294, 10, -4 },
{ 13615, 10, -3 },
{ 79947, 10, -4 },
{ 128047, 10, -4 },
{ 179206, 10, -4 },
{ 98979, 10, -4 },
{ 161868, 10, -4 },
{ 2501, 10, -3 },
{ 301, 10, -2 },
{ 38204, 10, -4 },
{ 102254, 10, -4 },
{ 184336, 10, -4 },
{ 77575, 10, -4 },
{ 163308, 10, -4 },
{ 102254, 10, -4 },
{ 198247, 10, -4 },
{ 89573, 10, -4 },
{ 84131, 10, -4 },
{ 11809, 10, -3 },
{ 191764, 10, -4 },
{ 183326, 10, -4 },
{ 6404, 10, -3 },
{ 9413, 10, -3 },
{ 159961, 10, -4 },
{ 18144, 10, -3 },
{ 146144, 10, -4 },
{ 75471, 10, -4 },
{ 209084, 10, -4 },
{ 69449, 10, -4 },
{ 84131, 10, -4 },
{ 217693, 10, -4 },
{ 86404, 10, -4 },
{ 186792, 10, -4 },
{ 175203, 10, -4 },
{ 114876, 10, -4 },
{ 114894, 10, -4 },
{ 170507, 10, -4 },
{ 10536, 10, -3 },
{ 105388, 10, -4 },
{ 16056, 10, -3 },
{ 158464, 10, -4 },
{ 174558, 10, -4 },
{ 76612, 10, -4 },
{ 69169, 10, -4 },
{ 7256, 10, -3 },
{ 60517, 10, -4 },
{ 149321, 10, -4 },
{ 102315, 10, -4 },
{ 165582, 10, -4 },
{ 155638, 10, -4 },
{ 153576, 10, -4 },
{ 162245, 10, -4 },
{ 51374, 10, -4 },
{ 170567, 10, -4 },
{ 92792, 10, -4 },
{ 191729, 10, -4 },
{ 10809, 10, -3 },
{ 188356, 10, -4 },
{ 7354, 10, -3 },
{ 87464, 10, -4 },
{ 92792, 10, -4 },
{ 200372, 10, -4 },
{ 80994, 10, -4 },
{ 171929, 10, -4 },
{ 155926, 10, -4 },
{ 16985, 10, -3 },
{ 84131, 10, -4 },
{ 20905, 10, -3 },
{ 78949, 10, -4 },
{ 75471, 10, -4 },
{ 200442, 10, -4 },
{ 177282, 10, -4 },
{ 61995, 10, -4 },
{ 188871, 10, -4 },
{ 113896, 10, -4 },
{ 120413, 10, -4 },
{ 176698, 10, -4 },
{ 99235, 10, -4 },
{ 99266, 10, -4 },
{ 162792, 10, -4 },
{ 158129, 10, -4 },
{ 176153, 10, -4 },
{ 80522, 10, -4 },
{ 74953, 10, -4 },
{ 69192, 10, -4 },
{ 55706, 10, -4 },
{ 144854, 10, -4 },
{ 152779, 10, -4 },
{ 108456, 10, -4 },
{ 102542, 10, -4 },
{ 171774, 10, -4 },
{ 15785, 10, -3 },
{ 153262, 10, -4 },
{ 168037, 10, -4 },
{ 46907, 10, -4 },
{ 54833, 10, -4 },
{ 175309, 10, -4 },
{ 175323, 10, -4 },
{ 122357, 10, -4 },
{ 155807, 10, -4 },
{ 65174, 10, -4 },
{ 142872, 10, -4 },
{ 139426, 10, -4 },
{ 142315, 10, -4 },
{ 12119, 10, -3 },
{ 12119, 10, -3 },
{ 186407, 10, -4 },
{ 177126, 10, -4 },
{ 78648, 10, -4 },
{ 179216, 10, -4 },
{ 100199, 10, -4 },
{ 92193, 10, -4 },
{ 70102, 10, -4 },
{ 200463, 10, -4 },
{ 141996, 10, -4 },
{ 144229, 10, -4 },
{ 56105, 10, -4 },
{ 78762, 10, -4 },
{ 89501, 10, -4 },
{ 223073, 10, -4 },
{ 217671, 10, -4 },
{ 194768, 10, -4 },
{ 85135, 10, -4 },
{ 92293, 10, -4 },
{ 2, 10, 0 },
{ 23936, 10, -4 },
{ 17981, 10, -3 },
{ 169306, 10, -4 }
},
y {
{ -37784, 10, -4 },
{ -1709, 10, -4 },
{ -7446, 10, -4 },
{ 6028, 10, -4 },
{ -30917, 10, -4 },
{ -40588, 10, -4 },
{ 18017, 10, -4 },
{ -41836, 10, -4 },
{ -16115, 10, -4 },
{ 7807, 10, -4 },
{ 27672, 10, -4 },
{ -2008, 10, -3 },
{ -33732, 10, -4 },
{ -18352, 10, -4 },
{ -11225, 10, -4 },
{ -6723, 10, -4 },
{ 1223, 10, -4 },
{ 12186, 10, -4 },
{ 33474, 10, -4 },
{ 10079, 10, -4 },
{ -46927, 10, -4 },
{ -4783, 10, -4 },
{ -28642, 10, -4 },
{ -2461, 10, -4 },
{ 1364, 10, -4 },
{ -12431, 10, -4 },
{ 1976, 10, -4 },
{ 1517, 10, -3 },
{ -3114, 10, -4 },
{ -48523, 10, -4 },
{ -36005, 10, -4 },
{ 27697, 10, -4 },
{ 44319, 10, -4 },
{ -64617, 10, -4 },
{ -44101, 10, -4 },
{ 38425, 10, -4 },
{ -4657, 10, -3 },
{ -5657, 10, -3 },
{ -1936, 10, -3 },
{ -5374, 10, -3 },
{ 39905, 10, -4 },
{ 21256, 10, -4 },
{ 60062, 10, -4 },
{ 46177, 10, -4 },
{ 48898, 10, -4 },
{ -6157, 10, -3 },
{ -1942, 10, -3 },
{ 56359, 10, -4 },
{ -7657, 10, -3 },
{ -3445, 10, -3 },
{ 59901, 10, -4 },
{ 6265, 10, -3 },
{ 75521, 10, -4 },
{ -35944, 10, -4 },
{ -25944, 10, -4 },
{ -24767, 10, -4 },
{ -39017, 10, -4 },
{ -22837, 10, -4 },
{ -25795, 10, -4 },
{ -35573, 10, -4 },
{ -33909, 10, -4 },
{ 9903, 10, -4 },
{ 3224, 10, -4 },
{ 19045, 10, -4 },
{ 8239, 10, -4 },
{ -39624, 10, -4 },
{ -13321, 10, -4 },
{ 18543, 10, -4 },
{ 19606, 10, -4 },
{ 29391, 10, -4 },
{ 34376, 10, -4 },
{ 4188, 10, -4 },
{ 9874, 10, -4 },
{ -5157, 10, -3 },
{ -2936, 10, -3 },
{ -5657, 10, -3 },
{ -45097, 10, -4 },
{ 36782, 10, -4 },
{ 2871, 10, -3 },
{ -6157, 10, -3 },
{ -3439, 10, -3 },
{ 43447, 10, -4 },
{ 49267, 10, -4 },
{ 50977, 10, -4 },
{ 59048, 10, -4 },
{ -6657, 10, -3 },
{ -2942, 10, -3 },
{ 53236, 10, -4 },
{ -5157, 10, -3 },
{ -1439, 10, -3 },
{ 6574, 10, -3 },
{ 49693, 10, -4 },
{ 52868, 10, -4 },
{ -42066, 10, -4 },
{ -28768, 10, -4 },
{ -25102, 10, -4 },
{ -39977, 10, -4 },
{ -21857, 10, -4 },
{ -20011, 10, -4 },
{ -41764, 10, -4 },
{ -39901, 10, -4 },
{ 14714, 10, -4 },
{ 992, 10, -4 },
{ 24251, 10, -4 },
{ 12149, 10, -4 },
{ -43923, 10, -4 },
{ -4477, 10, -3 },
{ -12469, 10, -4 },
{ -7125, 10, -4 },
{ 18857, 10, -4 },
{ 13814, 10, -4 },
{ 35583, 10, -4 },
{ 36588, 10, -4 },
{ -111, 10, -4 },
{ -958, 10, -4 },
{ 5881, 10, -4 },
{ 13851, 10, -4 },
{ -13913, 10, -4 },
{ -12459, 10, -4 },
{ -10358, 10, -4 },
{ 13485, 10, -4 },
{ 29838, 10, -4 },
{ -47585, 10, -4 },
{ -61939, 10, -4 },
{ -51201, 10, -4 },
{ -5912, 10, -3 },
{ -53719, 10, -4 },
{ -10845, 10, -4 },
{ 3739, 10, -4 },
{ 22524, 10, -4 },
{ 15366, 10, -4 },
{ -4847, 10, -3 },
{ -819, 10, -3 },
{ 53506, 10, -4 },
{ 43001, 10, -4 },
{ 5163, 10, -3 },
{ -7967, 10, -3 },
{ -7967, 10, -3 },
{ -31368, 10, -4 },
{ -4065, 10, -3 },
{ 50952, 10, -4 },
{ 6597, 10, -3 },
{ 57965, 10, -4 },
{ 5629, 10, -4 },
{ 15829, 10, -4 },
{ 7967, 10, -3 },
{ 77437, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
wedge-up,
wedge-up,
wavy,
wedge-down,
wedge-up,
wedge-down,
wavy,
wedge-down,
wedge-down,
wavy,
wedge-up,
wedge-down,
wedge-up,
wedge-up,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
30,
30,
31,
31,
32,
32,
33,
33,
34,
34,
35,
35,
36,
36,
37,
37,
39,
39,
41,
41,
43,
43,
44,
44,
46,
46,
47,
47,
48,
48,
52,
52,
54,
55,
56,
57,
58,
59,
60,
61,
62,
63,
64,
65,
68,
69,
70,
71,
74,
75,
78,
80,
81,
82,
83,
85
},
aid2 {
74,
76,
75,
77,
78,
79,
83,
84,
76,
80,
77,
81,
79,
82,
74,
89,
75,
90,
78,
92,
84,
85,
83,
93,
86,
89,
87,
90,
88,
92,
91,
93,
8,
12,
9,
30,
67,
14,
66,
31,
10,
16,
32,
72,
73,
18,
19,
33,
80,
81,
82,
86,
87,
88,
85,
91
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2010.09.10"
},
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 { 281, 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 45
},
{
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 18
},
{
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 22
},
{
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 '00000371F07FFE03800000000000000000000000000162C58B122C58
B160000000005801FE00001E0010082000081CE1970605F0BF4C1710A0410661648080802D1110
A001502028541083580240C8401E44080F0002D30020F030020000000000000000000000000000
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,3R,4R)-5-(6,8-diaminopurin-9-yl)-4-[[(2R,3R,4R)-5-(6,
8-diaminopurin-9-yl)-4-[[(2R,3S,4R)-5-(6,8-diaminopurin-9-yl)-3,4-dihydroxy-te
trahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-3-hydroxy-tetrahydrofuran-2-
yl]methoxy-hydroxy-phosphoryl]oxy-3-hydroxy-tetrahydrofuran-2-yl]methyl
[(3R,4R,5R)-2-(6,8-diaminopurin-9-yl)-4-hydroxy-5-(phosphonooxymethyl)tetrahy
drofuran-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,3R,4R)-5-(6,8-diamino-9-purinyl)-4-[[(2R,3R,4R)-5-(6,
8-diamino-9-purinyl)-4-[[(2R,3S,4R)-5-(6,8-diamino-9-purinyl)-3,4-dihydroxy-2-
oxolanyl]methoxy-hydroxyphosphoryl]oxy-3-hydroxy-2-oxolanyl]methoxy-hydroxypho
sphoryl]oxy-3-hydroxy-2-oxolanyl]methyl
[(3R,4R,5R)-2-(6,8-diamino-9-purinyl)-4-hydroxy-5-(phosphonooxymethyl)-3-oxol
anyl] 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,3R,4R)-5-(6,8-diaminopurin-9-yl)
-4-[[(2R,3R,4R)-5-(6,8-diaminopurin-9-yl)-4-[[(2R,
3S,4R)-5-(6,8-diaminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methox
y-hydroxyphosphoryl]oxy-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-h
ydroxyoxolan-2-yl]methyl
[(3R,4R,5R)-2-(6,8-diaminopurin-9-yl)-4-hydroxy-5-(phosp
honooxymethyl)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,3R,4R)-5-(6,8-diaminopurin-9-yl)-4-[[(2R,3R,4R)-5-(6,
8-diaminopurin-9-yl)-4-[[(2R,3S,4R)-5-(6,8-diaminopurin-9-yl)-3,4-dihydroxyoxo
lan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-hydroxyoxolan-2-yl]methoxy-hydroxypho
sphoryl]oxy-3-hydroxyoxolan-2-yl]methyl
[(3R,4R,5R)-2-(6,8-diaminopurin-9-yl)-4-hydroxy-5-(phosphonooxymethyl)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,3R,4R)-5-[6,8-bis(azanyl)purin-9-yl]-4-[[(2R,3R,4R)-5
-[6,8-bis(azanyl)purin-9-yl]-4-[[(2R,3S,4R)-5-[6,8-bis(azanyl)purin-9-yl]-3,4-
bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-3-oxidanyl-oxolan-2-y
l]methoxy-oxidanyl-phosphoryl]oxy-3-oxidanyl-oxolan-2-yl]methyl
[(3R,4R,5R)-2-[6,8-bis(azanyl)purin-9-yl]-4-oxidanyl-5-(phosphonooxymethyl)ox
olan-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,3R,4R)-5-(6,8-diaminopurin-9-yl)-4-[[(2R,3R,4R)-5-(6,
8-diaminopurin-9-yl)-4-[[(2R,3S,4R)-5-(6,8-diaminopurin-9-yl)-3,4-dihydroxy-te
trahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-3-hydroxy-tetrahydrofuran-2-
yl]methoxy-hydroxy-phosphoryl]oxy-3-hydroxy-tetrahydrofuran-2-yl]methyl
[(3R,4R,5R)-2-(6,8-diaminopurin-9-yl)-4-hydroxy-5-(phosphonooxymethyl)tetrahy
drofuran-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/C40H54N24O25P4/c41-25-13-29(53-5-49-25)61(37(45)5
7-13)33-21(69)17(65)9(83-33)2-80-91(73,74)88-23-19(67)11(85-35(23)63-31-15(59-
39(63)47)27(43)51-7-55-31)4-82-93(77,78)89-24-20(68)12(86-36(24)64-32-16(60-40
(64)48)28(44)52-8-56-32)3-81-92(75,76)87-22-18(66)10(1-79-90(70,71)72)84-34(22
)62-30-14(58-38(62)46)26(42)50-6-54-30/h5-12,17-24,33-36,65-69H,1-4H2,(H2,45,5
7)(H2,46,58)(H2,47,59)(H2,48,60)(H,73,74)(H,75,76)(H,77,78)(H2,41,49,53)(H2,42
,50,54)(H2,43,51,55)(H2,44,52,56)(H2,70,71,72)/t9-,10-,11-,12-,17-,18-,19-,20-
,21-,22-,23-,24-,33?,34?,35?,36?/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "VESGXLGTCAYMQV-XQUJPFHHSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { -126, 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 "1394.2642413"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C40H54N24O25P4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "1394.9"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1=NC(=C2C(=N1)N(C(=N2)N)C3C(C(C(O3)COP(=O)(O)OC4C(C(OC4N5
C6=NC=NC(=C6N=C5N)N)COP(=O)(O)OC7C(C(OC7N8C9=NC=NC(=C9N=C8N)N)COP(=O)(O)OC1C(C
(OC1N1C2=NC=NC(=C2N=C1N)N)COP(=O)(O)O)O)O)O)O)O)N"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1=NC(=C2C(=N1)N(C(=N2)N)C3[C@@H]([C@@H]([C@H](O3)COP(=O)(
O)O[C@@H]4[C@@H]([C@H](OC4N5C6=NC=NC(=C6N=C5N)N)COP(=O)(O)O[C@@H]7[C@@H]([C@H]
(OC7N8C9=NC=NC(=C9N=C8N)N)COP(=O)(O)O[C@@H]1[C@@H]([C@H](OC1N1C2=NC=NC(=C2N=C1
N)N)COP(=O)(O)O)O)O)O)O)O)N"
},
{
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 { 755, 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 "1394.2642413"
}
},
count {
heavy-atom 93,
atom-chiral 16,
atom-chiral-def 12,
atom-chiral-undef 4,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}