PC-Compounds ::= {
{
id {
id cid 73350702
},
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
},
element {
p,
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,
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
}
},
bonds {
aid1 {
1,
1,
1,
1,
2,
2,
2,
2,
3,
3,
3,
3,
4,
4,
4,
4,
5,
5,
5,
5,
6,
6,
6,
6,
7,
7,
8,
8,
9,
9,
10,
11,
12,
13,
13,
14,
14,
15,
16,
16,
17,
18,
18,
19,
20,
20,
21,
21,
22,
23,
24,
26,
30,
33,
35,
36,
38,
38,
38,
39,
39,
39,
40,
40,
40,
41,
41,
41,
42,
42,
43,
43,
44,
44,
45,
45,
46,
46,
47,
47,
48,
48,
49,
49,
50,
50,
51,
51,
51,
52,
52,
52,
53,
53,
54,
54,
54,
55,
55,
56,
56,
57,
57,
57,
58,
58,
58,
59,
59,
60,
60,
60,
61,
61,
62,
63,
63,
64,
64,
65,
66,
66,
66,
67,
67,
68,
69,
69,
70,
70,
71,
71,
72,
72,
72,
73,
73,
74,
74,
75,
76,
76,
77,
77,
78,
78,
79,
79,
80,
81,
81,
82,
83,
86,
86,
90,
94,
95,
96,
97
},
aid2 {
10,
15,
23,
25,
12,
17,
24,
27,
11,
19,
26,
28,
22,
29,
30,
31,
29,
32,
33,
34,
32,
35,
36,
37,
61,
62,
64,
65,
68,
69,
58,
60,
66,
59,
122,
72,
75,
71,
63,
123,
70,
67,
125,
77,
73,
128,
74,
129,
76,
131,
132,
133,
146,
147,
148,
149,
62,
78,
80,
65,
79,
82,
68,
81,
83,
75,
86,
90,
80,
84,
82,
85,
83,
87,
84,
94,
90,
92,
85,
95,
88,
94,
89,
95,
87,
96,
88,
134,
135,
89,
136,
137,
91,
96,
91,
140,
141,
92,
97,
93,
97,
93,
143,
144,
59,
62,
98,
61,
99,
63,
65,
100,
70,
101,
102,
64,
103,
71,
104,
105,
67,
68,
106,
69,
107,
108,
76,
109,
110,
111,
112,
113,
73,
77,
114,
74,
115,
75,
116,
117,
118,
119,
120,
121,
84,
88,
85,
89,
124,
87,
91,
126,
127,
92,
93,
130,
138,
139,
142,
145
},
order {
single,
single,
single,
double,
single,
single,
single,
double,
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,
single,
single,
double,
single,
double,
single,
double,
single,
double,
single,
double,
single,
double,
single,
single,
double,
single,
double,
double,
single,
single,
single,
single,
single,
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,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 58,
above 10,
top 62,
bottom 59,
below 98,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 59,
above 13,
top 58,
bottom 61,
below 99,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 60,
above 11,
top 65,
bottom 63,
below 100,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 61,
above 7,
top 59,
bottom 70,
below 101,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 62,
above 7,
top 38,
bottom 58,
below 102,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 63,
above 16,
top 60,
bottom 64,
below 103,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 64,
above 8,
top 63,
bottom 71,
below 104,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 65,
above 8,
top 39,
bottom 60,
below 105,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 66,
above 12,
top 68,
bottom 67,
below 106,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 67,
above 18,
top 66,
bottom 69,
below 107,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 68,
above 9,
top 40,
bottom 66,
below 108,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 69,
above 9,
top 67,
bottom 76,
below 109,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 72,
above 14,
top 73,
bottom 77,
below 114,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 73,
above 20,
top 74,
bottom 72,
below 115,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 74,
above 21,
top 75,
bottom 73,
below 116,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 75,
above 14,
top 41,
bottom 74,
below 117,
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
},
conformers {
{
x {
{ 124411, 10, -4 },
{ 85973, 10, -4 },
{ 97294, 10, -4 },
{ 59819, 10, -4 },
{ 46968, 10, -4 },
{ 34116, 10, -4 },
{ 12099, 10, -3 },
{ 123539, 10, -4 },
{ 53371, 10, -4 },
{ 129396, 10, -4 },
{ 98322, 10, -4 },
{ 7683, 10, -3 },
{ 107756, 10, -4 },
{ 93552, 10, -4 },
{ 119426, 10, -4 },
{ 102808, 10, -4 },
{ 95116, 10, -4 },
{ 76868, 10, -4 },
{ 96266, 10, -4 },
{ 68315, 10, -4 },
{ 72875, 10, -4 },
{ 62893, 10, -4 },
{ 13308, 10, -3 },
{ 90024, 10, -4 },
{ 115742, 10, -4 },
{ 87347, 10, -4 },
{ 81921, 10, -4 },
{ 107241, 10, -4 },
{ 56746, 10, -4 },
{ 69335, 10, -4 },
{ 50304, 10, -4 },
{ 3719, 10, -3 },
{ 49064, 10, -4 },
{ 44872, 10, -4 },
{ 31042, 10, -4 },
{ 246, 10, -2 },
{ 43632, 10, -4 },
{ 13821, 10, -3 },
{ 117182, 10, -4 },
{ 56128, 10, -4 },
{ 94516, 10, -4 },
{ 154217, 10, -4 },
{ 113835, 10, -4 },
{ 56128, 10, -4 },
{ 158053, 10, -4 },
{ 97862, 10, -4 },
{ 131156, 10, -4 },
{ 144041, 10, -4 },
{ 142746, 10, -4 },
{ 38006, 10, -4 },
{ 128218, 10, -4 },
{ 137393, 10, -4 },
{ 29345, 10, -4 },
{ 38006, 10, -4 },
{ 115994, 10, -4 },
{ 121347, 10, -4 },
{ 109757, 10, -4 },
{ 124381, 10, -4 },
{ 114434, 10, -4 },
{ 10745, 10, -3 },
{ 112338, 10, -4 },
{ 128433, 10, -4 },
{ 109513, 10, -4 },
{ 119456, 10, -4 },
{ 116119, 10, -4 },
{ 6875, 10, -3 },
{ 68768, 10, -4 },
{ 59235, 10, -4 },
{ 59263, 10, -4 },
{ 103195, 10, -4 },
{ 124441, 10, -4 },
{ 86109, 10, -4 },
{ 77458, 10, -4 },
{ 79554, 10, -4 },
{ 89501, 10, -4 },
{ 56189, 10, -4 },
{ 87137, 10, -4 },
{ 14223, 10, -3 },
{ 125804, 10, -4 },
{ 145604, 10, -4 },
{ 46666, 10, -4 },
{ 1098, 10, -2 },
{ 61964, 10, -4 },
{ 152175, 10, -4 },
{ 123724, 10, -4 },
{ 104405, 10, -4 },
{ 46666, 10, -4 },
{ 138163, 10, -4 },
{ 135314, 10, -4 },
{ 9048, 10, -3 },
{ 38006, 10, -4 },
{ 106484, 10, -4 },
{ 111836, 10, -4 },
{ 153986, 10, -4 },
{ 140666, 10, -4 },
{ 29345, 10, -4 },
{ 123426, 10, -4 },
{ 121013, 10, -4 },
{ 116666, 10, -4 },
{ 107137, 10, -4 },
{ 112003, 10, -4 },
{ 132343, 10, -4 },
{ 111724, 10, -4 },
{ 125648, 10, -4 },
{ 110925, 10, -4 },
{ 6777, 10, -3 },
{ 67808, 10, -4 },
{ 53109, 10, -4 },
{ 53141, 10, -4 },
{ 98728, 10, -4 },
{ 106654, 10, -4 },
{ 129183, 10, -4 },
{ 129197, 10, -4 },
{ 91894, 10, -4 },
{ 72646, 10, -4 },
{ 73562, 10, -4 },
{ 86133, 10, -4 },
{ 5238, 10, -3 },
{ 5071, 10, -3 },
{ 80953, 10, -4 },
{ 85627, 10, -4 },
{ 109682, 10, -4 },
{ 96746, 10, -4 },
{ 144956, 10, -4 },
{ 76231, 10, -4 },
{ 103736, 10, -4 },
{ 68164, 10, -4 },
{ 63306, 10, -4 },
{ 66809, 10, -4 },
{ 84416, 10, -4 },
{ 133091, 10, -4 },
{ 86372, 10, -4 },
{ 84815, 10, -4 },
{ 125696, 10, -4 },
{ 124573, 10, -4 },
{ 14329, 10, -3 },
{ 132786, 10, -4 },
{ 15763, 10, -3 },
{ 145274, 10, -4 },
{ 32636, 10, -4 },
{ 43375, 10, -4 },
{ 23976, 10, -4 },
{ 114365, 10, -4 },
{ 103861, 10, -4 },
{ 129322, 10, -4 },
{ 70635, 10, -4 },
{ 54964, 10, -4 },
{ 2498, 10, -3 },
{ 2, 10, 0 }
},
y {
{ -27968, 10, -4 },
{ -58306, 10, -4 },
{ 22899, 10, -4 },
{ -16907, 10, -4 },
{ -5295, 10, -4 },
{ 6317, 10, -4 },
{ -6111, 10, -3 },
{ 715, 10, -3 },
{ -51439, 10, -4 },
{ -36637, 10, -4 },
{ 12952, 10, -4 },
{ -62357, 10, -4 },
{ -38874, 10, -4 },
{ 53555, 10, -4 },
{ -19299, 10, -4 },
{ -8336, 10, -4 },
{ -54254, 10, -4 },
{ -40602, 10, -4 },
{ 32846, 10, -4 },
{ 4784, 10, -3 },
{ 69112, 10, -4 },
{ -26423, 10, -4 },
{ -22983, 10, -4 },
{ -67448, 10, -4 },
{ -32953, 10, -4 },
{ 21871, 10, -4 },
{ -49163, 10, -4 },
{ 23927, 10, -4 },
{ -7391, 10, -4 },
{ -13834, 10, -4 },
{ -19981, 10, -4 },
{ -3199, 10, -4 },
{ 4483, 10, -4 },
{ -15073, 10, -4 },
{ 15833, 10, -4 },
{ 3243, 10, -4 },
{ 939, 10, -3 },
{ -56527, 10, -4 },
{ 23797, 10, -4 },
{ -69044, 10, -4 },
{ 71349, 10, -4 },
{ -54845, 10, -4 },
{ 3954, 10, -3 },
{ -85139, 10, -4 },
{ -72664, 10, -4 },
{ 87092, 10, -4 },
{ 45218, 10, -4 },
{ -82844, 10, -4 },
{ 32346, 10, -4 },
{ -87092, 10, -4 },
{ -758, 10, -2 },
{ 15874, 10, -4 },
{ -72092, 10, -4 },
{ -57092, 10, -4 },
{ 85234, 10, -4 },
{ 68761, 10, -4 },
{ 55889, 10, -4 },
{ -45288, 10, -4 },
{ -46317, 10, -4 },
{ 8869, 10, -4 },
{ -56094, 10, -4 },
{ -54431, 10, -4 },
{ -916, 10, -4 },
{ -1979, 10, -4 },
{ 13854, 10, -4 },
{ -56465, 10, -4 },
{ -46466, 10, -4 },
{ -59539, 10, -4 },
{ -43359, 10, -4 },
{ -60146, 10, -4 },
{ -10648, 10, -4 },
{ 46876, 10, -4 },
{ 51891, 10, -4 },
{ 61669, 10, -4 },
{ 62697, 10, -4 },
{ -33843, 10, -4 },
{ 36929, 10, -4 },
{ -65619, 10, -4 },
{ 28745, 10, -4 },
{ -49882, 10, -4 },
{ -72092, 10, -4 },
{ 30455, 10, -4 },
{ -77092, 10, -4 },
{ -64574, 10, -4 },
{ 38527, 10, -4 },
{ 72362, 10, -4 },
{ -82092, 10, -4 },
{ -74754, 10, -4 },
{ 25655, 10, -4 },
{ 80434, 10, -4 },
{ -67092, 10, -4 },
{ 82144, 10, -4 },
{ 65671, 10, -4 },
{ -81799, 10, -4 },
{ 42128, 10, -4 },
{ -82092, 10, -4 },
{ 78542, 10, -4 },
{ -40083, 10, -4 },
{ -40532, 10, -4 },
{ 15061, 10, -4 },
{ -62285, 10, -4 },
{ -4962, 10, -3 },
{ -6708, 10, -4 },
{ -1665, 10, -4 },
{ 1724, 10, -3 },
{ -62587, 10, -4 },
{ -4034, 10, -3 },
{ -60498, 10, -4 },
{ -42378, 10, -4 },
{ -64445, 10, -4 },
{ -65292, 10, -4 },
{ -14641, 10, -4 },
{ -6671, 10, -4 },
{ 44644, 10, -4 },
{ 55801, 10, -4 },
{ 60075, 10, -4 },
{ 67903, 10, -4 },
{ -28951, 10, -4 },
{ -36744, 10, -4 },
{ 37372, 10, -4 },
{ 30916, 10, -4 },
{ -3298, 10, -3 },
{ -7037, 10, -4 },
{ -43716, 10, -4 },
{ -34434, 10, -4 },
{ 29166, 10, -4 },
{ -77092, 10, -4 },
{ 51493, 10, -4 },
{ 67834, 10, -4 },
{ 81723, 10, -4 },
{ -16783, 10, -4 },
{ -72458, 10, -4 },
{ 16211, 10, -4 },
{ -81464, 10, -4 },
{ -70784, 10, -4 },
{ 13958, 10, -4 },
{ 11725, 10, -4 },
{ -86815, 10, -4 },
{ 46276, 10, -4 },
{ -53992, 10, -4 },
{ -53992, 10, -4 },
{ -85192, 10, -4 },
{ 51741, 10, -4 },
{ 53974, 10, -4 },
{ 80458, 10, -4 },
{ -7771, 10, -4 },
{ 6388, 10, -4 },
{ 17132, 10, -4 },
{ 74, 10, -2 }
},
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,
wedge-down,
wedge-down,
wedge-up,
wedge-down,
wedge-down,
wedge-up,
wedge-up,
wedge-down,
wedge-down,
wedge-down,
wedge-up,
wedge-up,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
38,
38,
39,
39,
40,
40,
41,
41,
42,
42,
43,
43,
44,
44,
45,
45,
46,
46,
47,
47,
48,
48,
49,
49,
50,
50,
53,
53,
55,
55,
56,
56,
58,
59,
60,
61,
62,
63,
64,
65,
66,
67,
68,
69,
72,
73,
74,
75,
78,
78,
79,
79,
81,
81,
86,
86
},
aid2 {
78,
80,
79,
82,
81,
83,
86,
90,
80,
84,
82,
85,
83,
87,
84,
94,
90,
92,
85,
95,
88,
94,
89,
95,
87,
96,
91,
96,
92,
97,
93,
97,
10,
13,
11,
70,
38,
16,
71,
39,
12,
18,
40,
76,
77,
20,
21,
41,
84,
88,
85,
89,
87,
91,
92,
93
}
}
}
}
}
},
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 { 306, 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 47
},
{
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 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
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,5R)-5-(6-aminopurin-7-yl)-4-[[(2R,3R,4R,5R)-5-
(6-aminopurin-7-yl)-4-[[(2R,3R,4R,5R)-5-(6-aminopurin-7-yl)-4-[[(2R,3S,4R,5R)-
5-(6-aminopurin-7-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosp
horyl]oxy-3-hydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-3-hydr
oxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-3-hydroxy-tetrahydrofu
ran-2-yl]methoxy-hydroxy-phosphoryl] phosphono 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,5R)-5-(6-amino-7-purinyl)-4-[[(2R,3R,4R,5R)-5-
(6-amino-7-purinyl)-4-[[(2R,3R,4R,5R)-5-(6-amino-7-purinyl)-4-[[(2R,3S,4R,5R)-
5-(6-amino-7-purinyl)-3,4-dihydroxy-2-oxolanyl]methoxy-hydroxyphosphoryl]oxy-3
-hydroxy-2-oxolanyl]methoxy-hydroxyphosphoryl]oxy-3-hydroxy-2-oxolanyl]methoxy
-hydroxyphosphoryl]oxy-3-hydroxy-2-oxolanyl]methoxy-hydroxyphosphoryl]
phosphono 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,5R)-5-(6-aminopuri
n-7-yl)-4-[[(2R,3R,4R,5R)-5-(6-aminopurin-7-yl)-4-
[[(2R,3R,4R,5R)-5-(6-aminopurin-7-yl)-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-7-yl)-3,4-dihydroxyoxolan-2-
yl]methoxy-hydroxyphosphoryl]oxy-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphory
l]oxy-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-hydroxyoxolan-2-yl]
methoxy-hydroxyphosphoryl] phosphono 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,5R)-5-(6-aminopurin-7-yl)-4-[[(2R,3R,4R,5R)-5-
(6-aminopurin-7-yl)-4-[[(2R,3R,4R,5R)-5-(6-aminopurin-7-yl)-4-[[(2R,3S,4R,5R)-
5-(6-aminopurin-7-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3
-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-hydroxyoxolan-2-yl]methoxy
-hydroxyphosphoryl]oxy-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]
phosphono 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,5R)-5-(6-azanylpurin-7-yl)-4-[[(2R,3R,4R,5R)-5
-(6-azanylpurin-7-yl)-4-[[(2R,3R,4R,5R)-5-(6-azanylpurin-7-yl)-4-[[(2R,3S,4R,5
R)-5-(6-azanylpurin-7-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosph
oryl]oxy-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-3-oxidanyl-oxo
lan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-3-oxidanyl-oxolan-2-yl]methoxy-oxidan
yl-phosphoryl] phosphono 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,5R)-5-(6-aminopurin-7-yl)-4-[[(2R,3R,4R,5R)-5-
(6-aminopurin-7-yl)-4-[[(2R,3R,4R,5R)-5-(6-aminopurin-7-yl)-4-[[(2R,3S,4R,5R)-
5-(6-aminopurin-7-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosp
horyl]oxy-3-hydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-3-hydr
oxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-3-hydroxy-tetrahydrofu
ran-2-yl]methoxy-hydroxy-phosphoryl] phosphono 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/C40H52N20O31P6/c41-29-17-33(49-5-45-29)53-9-57(17
)37-25(65)21(61)13(83-37)1-79-93(69,70)87-26-22(62)14(84-38(26)58-10-54-34-18(
58)30(42)46-6-50-34)2-80-94(71,72)88-27-23(63)15(85-39(27)59-11-55-35-19(59)31
(43)47-7-51-35)3-81-95(73,74)89-28-24(64)16(4-82-96(75,76)91-97(77,78)90-92(66
,67)68)86-40(28)60-12-56-36-20(60)32(44)48-8-52-36/h5-16,21-28,37-40,61-65H,1-
4H2,(H,69,70)(H,71,72)(H,73,74)(H,75,76)(H,77,78)(H2,41,45,49)(H2,42,46,50)(H2
,43,47,51)(H2,44,48,52)(H2,66,67,68)/t13-,14-,15-,16-,21-,22-,23-,24-,25-,26-,
27-,28-,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 "JKYYBAUTGPWQDT-HKIDEBSPSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { -134, 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 "1494.1533069"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C40H52N20O31P6"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "1494.8"
},
{
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=CN2C3C(C(C(O3)COP(=O)(O)OC4C(C(OC4N5C=NC6
=NC=NC(=C65)N)COP(=O)(O)OC7C(C(OC7N8C=NC9=NC=NC(=C98)N)COP(=O)(O)OC1C(C(OC1N1C
=NC2=NC=NC(=C21)N)COP(=O)(O)OP(=O)(O)OP(=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=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O
)O[C@@H]4[C@@H]([C@H](O[C@H]4N5C=NC6=NC=NC(=C65)N)COP(=O)(O)O[C@@H]7[C@@H]([C@
H](O[C@H]7N8C=NC9=NC=NC(=C98)N)COP(=O)(O)O[C@@H]1[C@@H]([C@H](O[C@H]1N1C=NC2=N
C=NC(=C21)N)COP(=O)(O)OP(=O)(O)OP(=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 { 744, 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 "1494.1533069"
}
},
count {
heavy-atom 97,
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
}
}
}