PC-Compounds ::= {
{
id {
id cid 70696760
},
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
},
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,
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,
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,
75,
76,
77,
78,
79,
80,
81,
82,
83,
86,
88,
89,
90,
92
},
aid2 {
8,
21,
24,
69,
10,
22,
25,
71,
9,
23,
26,
75,
19,
27,
28,
29,
53,
54,
56,
57,
60,
61,
50,
52,
58,
51,
117,
55,
120,
64,
67,
63,
69,
62,
71,
59,
124,
70,
75,
65,
129,
68,
66,
130,
131,
133,
134,
145,
146,
54,
72,
74,
57,
73,
76,
60,
77,
78,
67,
82,
83,
74,
79,
76,
80,
78,
81,
72,
88,
73,
89,
77,
90,
83,
86,
82,
92,
84,
88,
85,
89,
87,
90,
84,
138,
139,
85,
140,
141,
87,
142,
143,
91,
92,
91,
147,
148,
51,
54,
93,
53,
94,
55,
57,
95,
62,
96,
97,
56,
98,
63,
99,
100,
59,
60,
101,
61,
102,
103,
68,
104,
105,
106,
107,
108,
65,
70,
109,
66,
110,
67,
111,
112,
113,
114,
115,
116,
118,
119,
121,
122,
79,
80,
123,
125,
126,
127,
81,
128,
84,
85,
87,
86,
132,
91,
135,
136,
137,
144
},
order {
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
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,
double,
single,
double,
single,
double,
single,
double,
single,
double,
single,
double,
single,
double,
single,
double,
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,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
double,
single,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 50,
above 8,
top 54,
bottom 51,
below 93,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 51,
above 11,
top 50,
bottom 53,
below 94,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 52,
above 9,
top 57,
bottom 55,
below 95,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 53,
above 5,
top 51,
bottom 62,
below 96,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 54,
above 5,
top 30,
bottom 50,
below 97,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 55,
above 12,
top 52,
bottom 56,
below 98,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 56,
above 6,
top 55,
bottom 63,
below 99,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 57,
above 6,
top 31,
bottom 52,
below 100,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 58,
above 10,
top 60,
bottom 59,
below 101,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 59,
above 16,
top 58,
bottom 61,
below 102,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 60,
above 7,
top 32,
bottom 58,
below 103,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 61,
above 7,
top 59,
bottom 68,
below 104,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 64,
above 13,
top 65,
bottom 70,
below 109,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 65,
above 18,
top 66,
bottom 64,
below 110,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 66,
above 20,
top 67,
bottom 65,
below 111,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 67,
above 13,
top 33,
bottom 66,
below 112,
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
},
conformers {
{
x {
{ 15527, 10, -3 },
{ 207637, 10, -4 },
{ 110841, 10, -4 },
{ 263349, 10, -4 },
{ 171776, 10, -4 },
{ 141253, 10, -4 },
{ 238002, 10, -4 },
{ 154208, 10, -4 },
{ 115855, 10, -4 },
{ 212622, 10, -4 },
{ 17491, 10, -3 },
{ 128613, 10, -4 },
{ 74919, 10, -4 },
{ 148253, 10, -4 },
{ 192652, 10, -4 },
{ 225441, 10, -4 },
{ 95826, 10, -4 },
{ 78053, 10, -4 },
{ 255248, 10, -4 },
{ 57351, 10, -4 },
{ 145327, 10, -4 },
{ 198969, 10, -4 },
{ 102189, 10, -4 },
{ 165214, 10, -4 },
{ 216306, 10, -4 },
{ 119492, 10, -4 },
{ 271449, 10, -4 },
{ 269212, 10, -4 },
{ 257485, 10, -4 },
{ 15417, 10, -3 },
{ 128674, 10, -4 },
{ 22538, 10, -3 },
{ 57313, 10, -4 },
{ 14471, 10, -3 },
{ 128729, 10, -4 },
{ 22538, 10, -3 },
{ 140656, 10, -4 },
{ 110545, 10, -4 },
{ 207257, 10, -4 },
{ 47853, 10, -4 },
{ 438, 10, -2 },
{ 124833, 10, -4 },
{ 101936, 10, -4 },
{ 198597, 10, -4 },
{ 123023, 10, -4 },
{ 110648, 10, -4 },
{ 207257, 10, -4 },
{ 27976, 10, -4 },
{ 26166, 10, -4 },
{ 162288, 10, -4 },
{ 171804, 10, -4 },
{ 125855, 10, -4 },
{ 177667, 10, -4 },
{ 16227, 10, -3 },
{ 131719, 10, -4 },
{ 141235, 10, -4 },
{ 131747, 10, -4 },
{ 222622, 10, -4 },
{ 228514, 10, -4 },
{ 228486, 10, -4 },
{ 238019, 10, -4 },
{ 187667, 10, -4 },
{ 149315, 10, -4 },
{ 80811, 10, -4 },
{ 74947, 10, -4 },
{ 65431, 10, -4 },
{ 65414, 10, -4 },
{ 24612, 10, -3 },
{ 156333, 10, -4 },
{ 90811, 10, -4 },
{ 202652, 10, -4 },
{ 144724, 10, -4 },
{ 119222, 10, -4 },
{ 154161, 10, -4 },
{ 105826, 10, -4 },
{ 134538, 10, -4 },
{ 215917, 10, -4 },
{ 231216, 10, -4 },
{ 138846, 10, -4 },
{ 119257, 10, -4 },
{ 215917, 10, -4 },
{ 47867, 10, -4 },
{ 57305, 10, -4 },
{ 128901, 10, -4 },
{ 110614, 10, -4 },
{ 41989, 10, -4 },
{ 207257, 10, -4 },
{ 130711, 10, -4 },
{ 101902, 10, -4 },
{ 198597, 10, -4 },
{ 32044, 10, -4 },
{ 33854, 10, -4 },
{ 156759, 10, -4 },
{ 177929, 10, -4 },
{ 12305, 10, -3 },
{ 180473, 10, -4 },
{ 16323, 10, -3 },
{ 136096, 10, -4 },
{ 146764, 10, -4 },
{ 136139, 10, -4 },
{ 219817, 10, -4 },
{ 222392, 10, -4 },
{ 222361, 10, -4 },
{ 243539, 10, -4 },
{ 193497, 10, -4 },
{ 186601, 10, -4 },
{ 155272, 10, -4 },
{ 152043, 10, -4 },
{ 83616, 10, -4 },
{ 7057, 10, -3 },
{ 59902, 10, -4 },
{ 66373, 10, -4 },
{ 249596, 10, -4 },
{ 241667, 10, -4 },
{ 16229, 10, -3 },
{ 15906, 10, -3 },
{ 180977, 10, -4 },
{ 89723, 10, -4 },
{ 96633, 10, -4 },
{ 122546, 10, -4 },
{ 208482, 10, -4 },
{ 201586, 10, -4 },
{ 159177, 10, -4 },
{ 229597, 10, -4 },
{ 104738, 10, -4 },
{ 111648, 10, -4 },
{ 140737, 10, -4 },
{ 237416, 10, -4 },
{ 73913, 10, -4 },
{ 5801, 10, -3 },
{ 142815, 10, -4 },
{ 6232, 10, -3 },
{ 193605, 10, -4 },
{ 96814, 10, -4 },
{ 128189, 10, -4 },
{ 96522, 10, -4 },
{ 193228, 10, -4 },
{ 116857, 10, -4 },
{ 125545, 10, -4 },
{ 10529, 10, -3 },
{ 116028, 10, -4 },
{ 201888, 10, -4 },
{ 212627, 10, -4 },
{ 31333, 10, -4 },
{ 277108, 10, -4 },
{ 266681, 10, -4 },
{ 2, 10, 0 },
{ 28688, 10, -4 }
},
y {
{ 5076, 10, -4 },
{ -33158, 10, -4 },
{ 33139, 10, -4 },
{ -29227, 10, -4 },
{ -23866, 10, -4 },
{ 46746, 10, -4 },
{ -46871, 10, -4 },
{ -4867, 10, -4 },
{ 4179, 10, -3 },
{ -41827, 10, -4 },
{ 182, 10, -3 },
{ 24168, 10, -4 },
{ 779, 10, -3 },
{ 20911, 10, -4 },
{ -24472, 10, -4 },
{ -24249, 10, -4 },
{ 24504, 10, -4 },
{ 33476, 10, -4 },
{ -3509, 10, -3 },
{ 26789, 10, -4 },
{ 6138, 10, -4 },
{ -38143, 10, -4 },
{ 38154, 10, -4 },
{ 4013, 10, -4 },
{ -28173, 10, -4 },
{ 28124, 10, -4 },
{ -23363, 10, -4 },
{ -37327, 10, -4 },
{ -21126, 10, -4 },
{ -26623, 10, -4 },
{ 59369, 10, -4 },
{ -5945, 10, -3 },
{ 5033, 10, -4 },
{ -39644, 10, -4 },
{ 75464, 10, -4 },
{ -75545, 10, -4 },
{ -14391, 10, -4 },
{ 57479, 10, -4 },
{ -57497, 10, -4 },
{ -7988, 10, -4 },
{ 17265, 10, -4 },
{ -21436, 10, -4 },
{ 72509, 10, -4 },
{ -72497, 10, -4 },
{ -38662, 10, -4 },
{ 87479, 10, -4 },
{ -87497, 10, -4 },
{ 1022, 10, -3 },
{ -7006, 10, -4 },
{ -10759, 10, -4 },
{ -7686, 10, -4 },
{ 41773, 10, -4 },
{ -15786, 10, -4 },
{ -20759, 10, -4 },
{ 33673, 10, -4 },
{ 36746, 10, -4 },
{ 49853, 10, -4 },
{ -41844, 10, -4 },
{ -33764, 10, -4 },
{ -49945, 10, -4 },
{ -36871, 10, -4 },
{ -15803, 10, -4 },
{ 30855, 10, -4 },
{ 1587, 10, -3 },
{ 2397, 10, -3 },
{ 20897, 10, -4 },
{ 10897, 10, -4 },
{ -31007, 10, -4 },
{ 15019, 10, -4 },
{ 15853, 10, -4 },
{ -24489, 10, -4 },
{ -23527, 10, -4 },
{ 62449, 10, -4 },
{ -36564, 10, -4 },
{ 24487, 10, -4 },
{ 67396, 10, -4 },
{ -62497, 10, -4 },
{ -67497, 10, -4 },
{ -31617, 10, -4 },
{ 72449, 10, -4 },
{ -72497, 10, -4 },
{ 8129, 10, -4 },
{ -4908, 10, -4 },
{ -30572, 10, -4 },
{ 77479, 10, -4 },
{ 39, 10, -4 },
{ -77497, 10, -4 },
{ -13346, 10, -4 },
{ 62509, 10, -4 },
{ -62497, 10, -4 },
{ 1084, 10, -4 },
{ 1831, 10, -3 },
{ -13564, 10, -4 },
{ -6726, 10, -4 },
{ 47302, 10, -4 },
{ -21315, 10, -4 },
{ -26885, 10, -4 },
{ 29281, 10, -4 },
{ 39552, 10, -4 },
{ 5423, 10, -3 },
{ -36315, 10, -4 },
{ -32784, 10, -4 },
{ -50904, 10, -4 },
{ -39695, 10, -4 },
{ -13693, 10, -4 },
{ -9696, 10, -4 },
{ 29135, 10, -4 },
{ 36422, 10, -4 },
{ 10341, 10, -4 },
{ 28362, 10, -4 },
{ 18092, 10, -4 },
{ 4771, 10, -4 },
{ -25873, 10, -4 },
{ -26693, 10, -4 },
{ 133, 10, -2 },
{ 20587, 10, -4 },
{ 3098, 10, -4 },
{ 9749, 10, -4 },
{ 13722, 10, -4 },
{ 22889, 10, -4 },
{ -22379, 10, -4 },
{ -18382, 10, -4 },
{ -40208, 10, -4 },
{ -19648, 10, -4 },
{ 18383, 10, -4 },
{ 22357, 10, -4 },
{ 67374, 10, -4 },
{ -67497, 10, -4 },
{ 3809, 10, -3 },
{ 32954, 10, -4 },
{ 11807, 10, -4 },
{ -8552, 10, -4 },
{ -35034, 10, -4 },
{ 35063, 10, -4 },
{ -7682, 10, -4 },
{ 59428, 10, -4 },
{ -59397, 10, -4 },
{ -38014, 10, -4 },
{ -44326, 10, -4 },
{ 90597, 10, -4 },
{ 9056, 10, -3 },
{ -90597, 10, -4 },
{ -90597, 10, -4 },
{ 23974, 10, -4 },
{ -25894, 10, -4 },
{ -42987, 10, -4 },
{ -6358, 10, -4 },
{ -1267, 10, -3 }
},
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-down,
wedge-down,
wedge-up,
wedge-up,
wedge-up,
wedge-up,
wedge-down,
wedge-down,
wedge-down,
wedge-down,
wedge-up,
wedge-up,
wedge-up,
wedge-down,
wedge-down,
wedge-up,
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,
86
},
aid2 {
72,
74,
73,
76,
77,
78,
82,
83,
74,
79,
76,
80,
78,
81,
72,
88,
73,
89,
77,
90,
83,
86,
82,
92,
84,
88,
85,
89,
87,
90,
91,
92,
8,
11,
9,
62,
30,
12,
63,
31,
10,
16,
32,
68,
70,
18,
20,
33,
79,
80,
81,
84,
85,
87,
86,
91
}
}
}
}
}
},
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 { 272, 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 25
},
{
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,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3R,4R,5R)-5-(
6-aminopurin-9-yl)-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetra
hydrofuran-2-yl]methoxymethyl-hydroxy-phosphoryl]oxy-3-hydroxy-tetrahydrofuran
-2-yl]methoxymethyl-hydroxy-phosphoryl]oxy-3-hydroxy-tetrahydrofuran-2-yl]meth
oxymethyl-[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(phosphonooxymethyl
)tetrahydrofuran-3-yl]oxy-phosphinic 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,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3R,4R,5R)-5-(
6-aminopurin-9-yl)-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-2-oxo
lanyl]methoxymethyl-hydroxyphosphoryl]oxy-3-hydroxy-2-oxolanyl]methoxymethyl-h
ydroxyphosphoryl]oxy-3-hydroxy-2-oxolanyl]methoxymethyl-[[(2R,3R,4R,5R)-2-(6-a
minopurin-9-yl)-4-hydroxy-5-(phosphonooxymethyl)-3-oxolanyl]oxy]phosphinic 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,4R,5R)-5-(6-aminopurin
-9-yl)-4-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy
oxolan-2-yl]methoxymethyl-hydroxyphosphoryl]oxy-3-hydroxyoxolan-2-yl]methoxyme
thyl-hydroxyphosphoryl]oxy-3-hydroxyoxolan-2-yl]methoxymethyl-[(2R,3
R,4R,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(phosphonooxymeth
yl)oxolan-3-yl]oxyphosphinic 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,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3R,4R,5R)-5-(
6-aminopurin-9-yl)-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan
-2-yl]methoxymethyl-hydroxyphosphoryl]oxy-3-hydroxyoxolan-2-yl]methoxymethyl-h
ydroxyphosphoryl]oxy-3-hydroxyoxolan-2-yl]methoxymethyl-[(2R,3R,4R,5R)-2-(6-am
inopurin-9-yl)-4-hydroxy-5-(phosphonooxymethyl)oxolan-3-yl]oxyphosphinic 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,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3R,4R,5R)-5-(
6-aminopurin-9-yl)-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)ox
olan-2-yl]methoxymethyl-oxidanyl-phosphoryl]oxy-3-oxidanyl-oxolan-2-yl]methoxy
methyl-oxidanyl-phosphoryl]oxy-3-oxidanyl-oxolan-2-yl]methoxymethyl-[(2R,3R,4R
,5R)-2-(6-aminopurin-9-yl)-4-oxidanyl-5-(phosphonooxymethyl)oxolan-3-yl]oxy-ph
osphinic 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,4R,5R)-5-adenin-9-yl-4-[[(2R,3R,4R,5R)-5-adenin-9-
yl-4-[[(2R,3S,4R,5R)-5-adenin-9-yl-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxym
ethyl-hydroxy-phosphoryl]oxy-3-hydroxy-tetrahydrofuran-2-yl]methoxymethyl-hydr
oxy-phosphoryl]oxy-3-hydroxy-tetrahydrofuran-2-yl]methoxymethyl-[(2R,3R,4R,5R)
-2-adenin-9-yl-4-hydroxy-5-(phosphonooxymethyl)tetrahydrofuran-3-yl]oxy-phosph
inic 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/C43H56N20O25P4/c44-32-20-36(52-5-48-32)60(9-56-20
)40-28(68)24(64)16(82-40)1-78-13-89(69,70)86-29-25(65)17(83-41(29)61-10-57-21-
33(45)49-6-53-37(21)61)2-79-14-90(71,72)87-30-26(66)18(84-42(30)62-11-58-22-34
(46)50-7-54-38(22)62)3-80-15-91(73,74)88-31-27(67)19(4-81-92(75,76)77)85-43(31
)63-12-59-23-35(47)51-8-55-39(23)63/h5-12,16-19,24-31,40-43,64-68H,1-4,13-15H2
,(H,69,70)(H,71,72)(H,73,74)(H2,44,48,52)(H2,45,49,53)(H2,46,50,54)(H2,47,51,5
5)(H2,75,76,77)/t16-,17-,18-,19-,24-,25-,26-,27-,28-,29-,30-,31-,40-,41-,42-,4
3-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "SDHKKLPEQYCWCX-SCHIFCOOSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { -115, 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 "1376.26759534"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C43H56N20O25P4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "1376.9"
},
{
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)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)[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)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 { 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 "1376.26759534"
}
},
count {
heavy-atom 92,
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
}
}
}