PC-Compounds ::= {
{
id {
id cid 70694739
},
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
},
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,
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
}
},
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,
13,
14,
14,
15,
15,
16,
16,
17,
17,
18,
18,
19,
19,
20,
20,
21,
22,
23,
27,
28,
30,
30,
30,
31,
31,
31,
32,
32,
32,
33,
33,
33,
34,
34,
35,
35,
36,
36,
37,
37,
38,
38,
39,
39,
40,
40,
41,
41,
42,
42,
43,
43,
44,
44,
45,
45,
45,
46,
46,
46,
47,
47,
47,
48,
48,
49,
49,
49,
50,
50,
50,
51,
51,
52,
52,
52,
53,
53,
54,
55,
55,
56,
56,
57,
58,
58,
58,
59,
59,
60,
61,
61,
62,
62,
63,
63,
64,
64,
64,
65,
65,
66,
66,
67,
68,
68,
69,
69,
70,
70,
71,
71,
72,
73,
74,
75,
76,
76,
77,
78,
79,
80,
81,
82,
83,
84,
84,
87,
89,
90,
91,
93
},
aid2 {
8,
21,
24,
69,
10,
22,
25,
71,
9,
23,
26,
76,
27,
28,
29,
84,
53,
54,
56,
57,
60,
61,
50,
52,
58,
51,
118,
55,
119,
64,
67,
63,
69,
62,
71,
59,
124,
70,
76,
68,
84,
65,
130,
66,
131,
132,
134,
135,
150,
151,
54,
72,
74,
57,
73,
75,
60,
77,
78,
67,
82,
83,
74,
79,
75,
80,
78,
81,
72,
89,
73,
90,
77,
91,
83,
87,
85,
89,
82,
93,
86,
90,
88,
91,
85,
141,
142,
86,
143,
144,
88,
145,
146,
92,
93,
92,
148,
149,
51,
54,
94,
53,
95,
55,
57,
96,
62,
97,
98,
56,
99,
63,
100,
101,
59,
60,
102,
61,
103,
104,
68,
105,
106,
107,
108,
109,
65,
70,
110,
66,
111,
67,
112,
113,
114,
115,
116,
117,
120,
121,
122,
123,
79,
80,
125,
126,
127,
128,
81,
129,
85,
86,
88,
87,
133,
136,
137,
92,
138,
139,
140,
147
},
order {
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,
single,
single,
single,
single,
single,
double,
single,
double,
single,
double,
single,
double,
single,
double,
single,
double,
single,
double,
single,
single,
double,
double,
single,
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,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 50,
above 8,
top 51,
bottom 54,
below 94,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 51,
above 11,
top 50,
bottom 53,
below 95,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 52,
above 9,
top 55,
bottom 57,
below 96,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 53,
above 5,
top 51,
bottom 62,
below 97,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 54,
above 5,
top 30,
bottom 50,
below 98,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 55,
above 12,
top 52,
bottom 56,
below 99,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 56,
above 6,
top 55,
bottom 63,
below 100,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 57,
above 6,
top 31,
bottom 52,
below 101,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 58,
above 10,
top 59,
bottom 60,
below 102,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 59,
above 16,
top 58,
bottom 61,
below 103,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 60,
above 7,
top 32,
bottom 58,
below 104,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 61,
above 7,
top 59,
bottom 68,
below 105,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 64,
above 13,
top 65,
bottom 70,
below 110,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 65,
above 19,
top 66,
bottom 64,
below 111,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 66,
above 20,
top 65,
bottom 67,
below 112,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 67,
above 13,
top 33,
bottom 66,
below 113,
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
},
conformers {
{
x {
{ 148907, 10, -4 },
{ 213746, 10, -4 },
{ 96468, 10, -4 },
{ 266292, 10, -4 },
{ 179272, 10, -4 },
{ 113073, 10, -4 },
{ 246372, 10, -4 },
{ 153892, 10, -4 },
{ 9544, 10, -3 },
{ 222875, 10, -4 },
{ 16671, 10, -3 },
{ 116119, 10, -4 },
{ 72818, 10, -4 },
{ 133922, 10, -4 },
{ 196518, 10, -4 },
{ 222912, 10, -4 },
{ 89395, 10, -4 },
{ 2534, 10, -2 },
{ 90386, 10, -4 },
{ 69683, 10, -4 },
{ 140238, 10, -4 },
{ 21783, 10, -3 },
{ 86521, 10, -4 },
{ 157576, 10, -4 },
{ 209663, 10, -4 },
{ 106415, 10, -4 },
{ 276077, 10, -4 },
{ 264229, 10, -4 },
{ 268354, 10, -4 },
{ 166649, 10, -4 },
{ 95477, 10, -4 },
{ 243554, 10, -4 },
{ 56926, 10, -4 },
{ 166649, 10, -4 },
{ 86062, 10, -4 },
{ 243498, 10, -4 },
{ 148527, 10, -4 },
{ 81921, 10, -4 },
{ 261683, 10, -4 },
{ 41636, 10, -4 },
{ 139866, 10, -4 },
{ 53121, 10, -4 },
{ 66123, 10, -4 },
{ 270291, 10, -4 },
{ 148527, 10, -4 },
{ 64372, 10, -4 },
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{ 36167, 10, -4 },
{ 24622, 10, -4 },
{ 163892, 10, -4 },
{ 169784, 10, -4 },
{ 10354, 10, -3 },
{ 179289, 10, -4 },
{ 169756, 10, -4 },
{ 113045, 10, -4 },
{ 118937, 10, -4 },
{ 103557, 10, -4 },
{ 230975, 10, -4 },
{ 230992, 10, -4 },
{ 24048, 10, -3 },
{ 240508, 10, -4 },
{ 187389, 10, -4 },
{ 128937, 10, -4 },
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{ 82306, 10, -4 },
{ 7279, 10, -3 },
{ 66926, 10, -4 },
{ 243615, 10, -4 },
{ 143922, 10, -4 },
{ 90423, 10, -4 },
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{ 157187, 10, -4 },
{ 8602, 10, -3 },
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{ 95503, 10, -4 },
{ 97496, 10, -4 },
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{ 8017, 10, -3 },
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{ 51076, 10, -4 },
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{ 41576, 10, -4 },
{ 261614, 10, -4 },
{ 139866, 10, -4 },
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{ 270326, 10, -4 },
{ 34122, 10, -4 },
{ 45667, 10, -4 },
{ 161087, 10, -4 },
{ 163662, 10, -4 },
{ 104499, 10, -4 },
{ 184808, 10, -4 },
{ 16363, 10, -3 },
{ 108653, 10, -4 },
{ 121761, 10, -4 },
{ 98028, 10, -4 },
{ 231934, 10, -4 },
{ 225463, 10, -4 },
{ 236089, 10, -4 },
{ 246634, 10, -4 },
{ 190865, 10, -4 },
{ 182937, 10, -4 },
{ 134767, 10, -4 },
{ 127871, 10, -4 },
{ 81364, 10, -4 },
{ 87835, 10, -4 },
{ 66664, 10, -4 },
{ 64121, 10, -4 },
{ 243409, 10, -4 },
{ 237477, 10, -4 },
{ 149752, 10, -4 },
{ 142856, 10, -4 },
{ 170867, 10, -4 },
{ 111962, 10, -4 },
{ 93132, 10, -4 },
{ 96386, 10, -4 },
{ 208094, 10, -4 },
{ 200166, 10, -4 },
{ 223571, 10, -4 },
{ 178685, 10, -4 },
{ 100531, 10, -4 },
{ 100204, 10, -4 },
{ 103458, 10, -4 },
{ 23149, 10, -3 },
{ 89727, 10, -4 },
{ 73824, 10, -4 },
{ 134874, 10, -4 },
{ 5304, 10, -3 },
{ 214194, 10, -4 },
{ 83989, 10, -4 },
{ 256301, 10, -4 },
{ 250368, 10, -4 },
{ 134497, 10, -4 },
{ 69431, 10, -4 },
{ 275706, 10, -4 },
{ 143157, 10, -4 },
{ 153896, 10, -4 },
{ 58204, 10, -4 },
{ 66913, 10, -4 },
{ 266938, 10, -4 },
{ 256199, 10, -4 },
{ 46935, 10, -4 },
{ 2, 10, 0 },
{ 23354, 10, -4 },
{ 278003, 10, -4 },
{ 258336, 10, -4 }
},
y {
{ 7466, 10, -4 },
{ 7315, 10, -4 },
{ 4054, 10, -4 },
{ 45304, 10, -4 },
{ -6247, 10, -4 },
{ 32939, 10, -4 },
{ 14069, 10, -4 },
{ -1203, 10, -4 },
{ 14001, 10, -4 },
{ 3231, 10, -4 },
{ 16376, 10, -4 },
{ 7243, 10, -4 },
{ -24461, 10, -4 },
{ 16152, 10, -4 },
{ 5534, 10, -4 },
{ 24987, 10, -4 },
{ -11757, 10, -4 },
{ 33736, 10, -4 },
{ -43459, 10, -4 },
{ -50146, 10, -4 },
{ 2481, 10, -4 },
{ 16443, 10, -4 },
{ 3026, 10, -4 },
{ 12451, 10, -4 },
{ -1814, 10, -4 },
{ 5082, 10, -4 },
{ 47366, 10, -4 },
{ 55089, 10, -4 },
{ 35519, 10, -4 },
{ -18826, 10, -4 },
{ 35757, 10, -4 },
{ -3527, 10, -4 },
{ -32524, 10, -4 },
{ -3492, 10, -3 },
{ 4881, 10, -3 },
{ -19622, 10, -4 },
{ -16873, 10, -4 },
{ 23572, 10, -4 },
{ -1637, 10, -4 },
{ -27497, 10, -4 },
{ -31873, 10, -4 },
{ -50349, 10, -4 },
{ 30672, 10, -4 },
{ -16667, 10, -4 },
{ -46873, 10, -4 },
{ 47903, 10, -4 },
{ -31637, 10, -4 },
{ -53892, 10, -4 },
{ -4098, 10, -3 },
{ -122, 10, -3 },
{ 686, 10, -3 },
{ 19865, 10, -4 },
{ 3753, 10, -4 },
{ -932, 10, -3 },
{ 16758, 10, -4 },
{ 24838, 10, -4 },
{ 29865, 10, -4 },
{ 9095, 10, -4 },
{ 19095, 10, -4 },
{ 5989, 10, -4 },
{ 22169, 10, -4 },
{ 9617, 10, -4 },
{ 24821, 10, -4 },
{ -27567, 10, -4 },
{ -37568, 10, -4 },
{ -40641, 10, -4 },
{ -32541, 10, -4 },
{ 31674, 10, -4 },
{ 16135, 10, -4 },
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{ 11398, 10, -4 },
{ -21873, 10, -4 },
{ 32693, 10, -4 },
{ -26873, 10, -4 },
{ 45698, 10, -4 },
{ -5893, 10, -4 },
{ -6607, 10, -4 },
{ -11554, 10, -4 },
{ -31873, 10, -4 },
{ 40804, 10, -4 },
{ -16607, 10, -4 },
{ -40561, 10, -4 },
{ -24466, 10, -4 },
{ 43242, 10, -4 },
{ -36873, 10, -4 },
{ 39793, 10, -4 },
{ -37438, 10, -4 },
{ -21637, 10, -4 },
{ -21873, 10, -4 },
{ 22561, 10, -4 },
{ -6667, 10, -4 },
{ -44103, 10, -4 },
{ -57015, 10, -4 },
{ 4309, 10, -4 },
{ 784, 10, -3 },
{ 1374, 10, -3 },
{ 929, 10, -4 },
{ -1028, 10, -3 },
{ 12382, 10, -4 },
{ 30358, 10, -4 },
{ 2706, 10, -3 },
{ 297, 10, -3 },
{ 1629, 10, -3 },
{ 1612, 10, -4 },
{ 23128, 10, -4 },
{ 14751, 10, -4 },
{ 13932, 10, -4 },
{ 26932, 10, -4 },
{ 30929, 10, -4 },
{ -21442, 10, -4 },
{ -34762, 10, -4 },
{ -416, 10, -2 },
{ -27012, 10, -4 },
{ 37871, 10, -4 },
{ 32548, 10, -4 },
{ 18245, 10, -4 },
{ 22243, 10, -4 },
{ 20976, 10, -4 },
{ 2642, 10, -4 },
{ -27281, 10, -4 },
{ -20005, 10, -4 },
{ 16532, 10, -4 },
{ 15712, 10, -4 },
{ 31152, 10, -4 },
{ -26873, 10, -4 },
{ 49325, 10, -4 },
{ -1147, 10, -3 },
{ -4194, 10, -4 },
{ -11533, 10, -4 },
{ -49624, 10, -4 },
{ -54761, 10, -4 },
{ 559, 10, -3 },
{ -18576, 10, -4 },
{ 21465, 10, -4 },
{ -2633, 10, -4 },
{ 49438, 10, -4 },
{ 44115, 10, -4 },
{ -18773, 10, -4 },
{ 16906, 10, -4 },
{ -3586, 10, -4 },
{ -49973, 10, -4 },
{ -49973, 10, -4 },
{ 47277, 10, -4 },
{ 53558, 10, -4 },
{ -34756, 10, -4 },
{ -34718, 10, -4 },
{ -63084, 10, -4 },
{ -45113, 10, -4 },
{ -34911, 10, -4 },
{ 53259, 10, -4 },
{ 57015, 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-down,
wedge-down,
wedge-up,
wedge-up,
wedge-up,
wedge-down,
wedge-down,
wedge-up,
wedge-down,
wedge-up,
wedge-up,
wedge-down,
wedge-up,
wedge-down,
wedge-down,
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,
38,
38,
39,
39,
40,
40,
41,
41,
42,
42,
43,
43,
44,
44,
48,
48,
50,
51,
52,
53,
54,
55,
56,
57,
58,
59,
60,
61,
64,
65,
66,
67,
72,
73,
77,
79,
80,
81,
82,
87
},
aid2 {
72,
74,
73,
75,
77,
78,
82,
83,
74,
79,
75,
80,
78,
81,
72,
89,
73,
90,
77,
91,
83,
87,
85,
89,
82,
93,
86,
90,
88,
91,
92,
93,
8,
11,
9,
62,
30,
12,
63,
31,
10,
16,
32,
68,
70,
19,
20,
33,
79,
80,
81,
85,
86,
88,
87,
92
}
}
}
}
}
},
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 { 274, 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 41
},
{
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 14
},
{
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 '00000371F07FFE03800000000000000000000000000162C58B122C58
B160000000005801FE00001E0810082000081CE1970605F0BF4C1710A0410661648080802D1110
A001502028541083580240C8401E44080F0002D30020F0300A0000000000000000000000000000
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,4S,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3R,4S,5R)-5-(
6-aminopurin-9-yl)-4-[[(2R,3R,4S,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3S,4S,5R)-5
-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxymethyl-hydroxy-
phosphoryl]oxy-3-hydroxy-tetrahydrofuran-2-yl]methoxymethyl-hydroxy-phosphoryl
]oxy-3-hydroxy-tetrahydrofuran-2-yl]methoxymethyl-hydroxy-phosphoryl]oxy-3-hyd
roxy-tetrahydrofuran-2-yl]methoxymethylphosphonic acid"
},
{
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,4S,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3R,4S,5R)-5-(
6-aminopurin-9-yl)-4-[[(2R,3R,4S,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3S,4S,5R)-5
-(6-aminopurin-9-yl)-3,4-dihydroxy-2-oxolanyl]methoxymethyl-hydroxyphosphoryl]
oxy-3-hydroxy-2-oxolanyl]methoxymethyl-hydroxyphosphoryl]oxy-3-hydroxy-2-oxola
nyl]methoxymethyl-hydroxyphosphoryl]oxy-3-hydroxy-2-oxolanyl]methoxymethylphos
phonic acid"
},
{
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,4S,5R)-5-(6-aminopurin
-9-yl)-4-[[(2R,3R,4S,5R)-5-(6-aminopurin-9-yl)-4-[
[(2R,3R,4S,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3S,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-y
l]methoxymethyl-hydroxyphosphoryl]oxy-3-hydroxyoxolan-2-yl]methoxymethyl-hydro
xyphosphoryl]oxy-3-hydroxyoxolan-2-yl]methoxymethyl-hydroxyphosphoryl]oxy-3-hy
droxyoxolan-2-yl]methoxymethylphosphonic acid"
},
{
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,4S,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3R,4S,5R)-5-(
6-aminopurin-9-yl)-4-[[(2R,3R,4S,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3S,4S,5R)-5
-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxymethyl-hydroxyphosphoryl]
oxy-3-hydroxyoxolan-2-yl]methoxymethyl-hydroxyphosphoryl]oxy-3-hydroxyoxolan-2
-yl]methoxymethyl-hydroxyphosphoryl]oxy-3-hydroxyoxolan-2-yl]methoxymethylphos
phonic acid"
},
{
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,4S,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3R,4S,5R)-5-(
6-aminopurin-9-yl)-4-[[(2R,3R,4S,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3S,4S,5R)-5
-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxymethyl-oxidanyl-phosp
horyl]oxy-3-oxidanyl-oxolan-2-yl]methoxymethyl-oxidanyl-phosphoryl]oxy-3-oxida
nyl-oxolan-2-yl]methoxymethyl-oxidanyl-phosphoryl]oxy-3-oxidanyl-oxolan-2-yl]m
ethoxymethylphosphonic acid"
},
{
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,4S,5R)-5-adenin-9-yl-4-[[(2R,3R,4S,5R)-5-adenin-9-
yl-4-[[(2R,3R,4S,5R)-5-adenin-9-yl-4-[[(2R,3S,4S,5R)-5-adenin-9-yl-3,4-dihydro
xy-tetrahydrofuran-2-yl]methoxymethyl-hydroxy-phosphoryl]oxy-3-hydroxy-tetrahy
drofuran-2-yl]methoxymethyl-hydroxy-phosphoryl]oxy-3-hydroxy-tetrahydrofuran-2
-yl]methoxymethyl-hydroxy-phosphoryl]oxy-3-hydroxy-tetrahydrofuran-2-yl]methox
ymethylphosphonic acid"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C44H58N20O25P4/c45-33-21-37(53-5-49-33)61(9-57-21
)41-29(69)25(65)17(83-41)1-80-14-91(73,74)88-31-27(67)19(85-43(31)63-11-59-23-
35(47)51-7-55-39(23)63)3-82-16-93(77,78)89-32-28(68)20(86-44(32)64-12-60-24-36
(48)52-8-56-40(24)64)4-81-15-92(75,76)87-30-26(66)18(2-79-13-90(70,71)72)84-42
(30)62-10-58-22-34(46)50-6-54-38(22)62/h5-12,17-20,25-32,41-44,65-69H,1-4,13-1
6H2,(H,73,74)(H,75,76)(H,77,78)(H2,45,49,53)(H2,46,50,54)(H2,47,51,55)(H2,48,5
2,56)(H2,70,71,72)/t17-,18-,19-,20-,25-,26-,27-,28-,29+,30+,31+,32+,41-,42-,43
-,44-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "LOHJRWMHILYEJY-XODBGFLYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { -116, 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 "1390.28324541"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C44H58N20O25P4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "1390.9"
},
{
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)C3C(C(C(O3)COCP(=O)(O)OC4C(C(OC4N5C=
NC6=C(N=CN=C65)N)COCP(=O)(O)OC7C(C(OC7N8C=NC9=C(N=CN=C98)N)COCP(=O)(O)OC1C(C(O
C1N1C=NC2=C(N=CN=C21)N)COCP(=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)[C@H]3[C@H]([C@@H]([C@H](O3)COCP(=O)
(O)O[C@H]4[C@@H]([C@H](O[C@H]4N5C=NC6=C(N=CN=C65)N)COCP(=O)(O)O[C@H]7[C@@H]([C
@H](O[C@H]7N8C=NC9=C(N=CN=C98)N)COCP(=O)(O)O[C@H]1[C@@H]([C@H](O[C@H]1N1C=NC2=
C(N=CN=C21)N)COCP(=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 { 651, 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 "1390.28324541"
}
},
count {
heavy-atom 93,
atom-chiral 16,
atom-chiral-def 16,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}