PC-Compounds ::= {
{
id {
id cid 70686444
},
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
},
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,
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,
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,
51,
52,
52,
53,
53,
54,
54,
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,
71,
71,
72,
73,
74,
74,
75,
76,
77,
78,
79,
80,
81,
82,
85,
87,
88,
89,
91
},
aid2 {
8,
12,
21,
24,
9,
22,
25,
74,
10,
23,
26,
71,
19,
27,
28,
29,
53,
55,
56,
57,
60,
61,
51,
50,
58,
52,
114,
62,
54,
115,
64,
67,
63,
71,
59,
123,
69,
74,
65,
126,
68,
66,
127,
128,
130,
131,
142,
143,
55,
70,
73,
57,
72,
75,
60,
76,
77,
67,
81,
82,
73,
78,
75,
79,
77,
80,
70,
87,
72,
88,
76,
89,
82,
85,
81,
91,
83,
87,
84,
88,
86,
89,
83,
135,
136,
84,
137,
138,
86,
139,
140,
90,
91,
90,
144,
145,
52,
55,
92,
54,
57,
93,
53,
94,
62,
95,
56,
96,
97,
63,
98,
99,
59,
60,
100,
61,
101,
102,
68,
103,
104,
105,
106,
107,
65,
69,
108,
66,
109,
67,
110,
111,
112,
113,
116,
117,
78,
118,
119,
79,
120,
121,
122,
124,
80,
125,
83,
84,
86,
85,
129,
90,
132,
133,
134,
141
},
order {
single,
single,
single,
double,
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,
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,
double,
double,
double,
single,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 50,
above 9,
top 55,
bottom 52,
below 92,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 51,
above 8,
top 54,
bottom 57,
below 93,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 52,
above 11,
top 50,
bottom 53,
below 94,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 53,
above 5,
top 52,
bottom 62,
below 95,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 54,
above 13,
top 51,
bottom 56,
below 96,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 55,
above 5,
top 30,
bottom 50,
below 97,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 56,
above 6,
top 54,
bottom 63,
below 98,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 57,
above 6,
top 31,
bottom 51,
below 99,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 58,
above 10,
top 60,
bottom 59,
below 100,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 59,
above 16,
top 58,
bottom 61,
below 101,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 60,
above 7,
top 32,
bottom 58,
below 102,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 61,
above 7,
top 59,
bottom 68,
below 103,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 64,
above 14,
top 65,
bottom 69,
below 108,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 65,
above 18,
top 66,
bottom 64,
below 109,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 66,
above 20,
top 65,
bottom 67,
below 110,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 67,
above 14,
top 33,
bottom 66,
below 111,
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
},
conformers {
{
x {
{ 166414, 10, -4 },
{ 110703, 10, -4 },
{ 225619, 10, -4 },
{ 249895, 10, -4 },
{ 141068, 10, -4 },
{ 199732, 10, -4 },
{ 252609, 10, -4 },
{ 174515, 10, -4 },
{ 115688, 10, -4 },
{ 235619, 10, -4 },
{ 128506, 10, -4 },
{ 158314, 10, -4 },
{ 179001, 10, -4 },
{ 7487, 10, -3 },
{ 210634, 10, -4 },
{ 226735, 10, -4 },
{ 95718, 10, -4 },
{ 77915, 10, -4 },
{ 250958, 10, -4 },
{ 57236, 10, -4 },
{ 172278, 10, -4 },
{ 102034, 10, -4 },
{ 225601, 10, -4 },
{ 160551, 10, -4 },
{ 119372, 10, -4 },
{ 225636, 10, -4 },
{ 248833, 10, -4 },
{ 259839, 10, -4 },
{ 239952, 10, -4 },
{ 128445, 10, -4 },
{ 193375, 10, -4 },
{ 257251, 10, -4 },
{ 57274, 10, -4 },
{ 128445, 10, -4 },
{ 190028, 10, -4 },
{ 263797, 10, -4 },
{ 110323, 10, -4 },
{ 211507, 10, -4 },
{ 273013, 10, -4 },
{ 47858, 10, -4 },
{ 43718, 10, -4 },
{ 101663, 10, -4 },
{ 216859, 10, -4 },
{ 287025, 10, -4 },
{ 110323, 10, -4 },
{ 20527, 10, -3 },
{ 285215, 10, -4 },
{ 27919, 10, -4 },
{ 26168, 10, -4 },
{ 125688, 10, -4 },
{ 183643, 10, -4 },
{ 13158, 10, -3 },
{ 141085, 10, -4 },
{ 185705, 10, -4 },
{ 131552, 10, -4 },
{ 195649, 10, -4 },
{ 192312, 10, -4 },
{ 240604, 10, -4 },
{ 236521, 10, -4 },
{ 250547, 10, -4 },
{ 24394, 10, -3 },
{ 149186, 10, -4 },
{ 200634, 10, -4 },
{ 80733, 10, -4 },
{ 74842, 10, -4 },
{ 65336, 10, -4 },
{ 65354, 10, -4 },
{ 242878, 10, -4 },
{ 90733, 10, -4 },
{ 118983, 10, -4 },
{ 215619, 10, -4 },
{ 201996, 10, -4 },
{ 134282, 10, -4 },
{ 105718, 10, -4 },
{ 185993, 10, -4 },
{ 267135, 10, -4 },
{ 255193, 10, -4 },
{ 118983, 10, -4 },
{ 199917, 10, -4 },
{ 271202, 10, -4 },
{ 47817, 10, -4 },
{ 57299, 10, -4 },
{ 110323, 10, -4 },
{ 207349, 10, -4 },
{ 41967, 10, -4 },
{ 281147, 10, -4 },
{ 101663, 10, -4 },
{ 218938, 10, -4 },
{ 282958, 10, -4 },
{ 32018, 10, -4 },
{ 33769, 10, -4 },
{ 122864, 10, -4 },
{ 178818, 10, -4 },
{ 135972, 10, -4 },
{ 146605, 10, -4 },
{ 187917, 10, -4 },
{ 135929, 10, -4 },
{ 201841, 10, -4 },
{ 187118, 10, -4 },
{ 234412, 10, -4 },
{ 234905, 10, -4 },
{ 256533, 10, -4 },
{ 249134, 10, -4 },
{ 152662, 10, -4 },
{ 144733, 10, -4 },
{ 194804, 10, -4 },
{ 2017, 10, -2 },
{ 83558, 10, -4 },
{ 80963, 10, -4 },
{ 66296, 10, -4 },
{ 66334, 10, -4 },
{ 236921, 10, -4 },
{ 24015, 10, -3 },
{ 132663, 10, -4 },
{ 180907, 10, -4 },
{ 96563, 10, -4 },
{ 89667, 10, -4 },
{ 209789, 10, -4 },
{ 216685, 10, -4 },
{ 140482, 10, -4 },
{ 111548, 10, -4 },
{ 104652, 10, -4 },
{ 224809, 10, -4 },
{ 179928, 10, -4 },
{ 249529, 10, -4 },
{ 73759, 10, -4 },
{ 57873, 10, -4 },
{ 169747, 10, -4 },
{ 62328, 10, -4 },
{ 9667, 10, -3 },
{ 220227, 10, -4 },
{ 96293, 10, -4 },
{ 224835, 10, -4 },
{ 286602, 10, -4 },
{ 104954, 10, -4 },
{ 115692, 10, -4 },
{ 209877, 10, -4 },
{ 199373, 10, -4 },
{ 291381, 10, -4 },
{ 281571, 10, -4 },
{ 31228, 10, -4 },
{ 253842, 10, -4 },
{ 262351, 10, -4 },
{ 2, 10, 0 },
{ 2871, 10, -3 }
},
y {
{ 19136, 10, -4 },
{ 15205, 10, -4 },
{ -7303, 10, -4 },
{ -576, 10, -2 },
{ 1492, 10, -4 },
{ 19198, 10, -4 },
{ -26836, 10, -4 },
{ 25, 10, -1 },
{ 6536, 10, -4 },
{ -732, 10, -3 },
{ 24114, 10, -4 },
{ 13273, 10, -4 },
{ 3712, 10, -4 },
{ 40678, 10, -4 },
{ 1383, 10, -4 },
{ -2718, 10, -3 },
{ 23891, 10, -4 },
{ 14981, 10, -4 },
{ -47657, 10, -4 },
{ 2174, 10, -3 },
{ 11036, 10, -4 },
{ 1022, 10, -3 },
{ -17303, 10, -4 },
{ 27237, 10, -4 },
{ 2019, 10, -3 },
{ 2697, 10, -4 },
{ -67544, 10, -4 },
{ -58663, 10, -4 },
{ -56538, 10, -4 },
{ -11087, 10, -4 },
{ 35846, 10, -4 },
{ -9632, 10, -4 },
{ 43496, 10, -4 },
{ -27182, 10, -4 },
{ 51588, 10, -4 },
{ 5072, 10, -4 },
{ -9134, 10, -4 },
{ 37704, 10, -4 },
{ -18786, 10, -4 },
{ 56549, 10, -4 },
{ 31311, 10, -4 },
{ -24134, 10, -4 },
{ 54176, 10, -4 },
{ -8606, 10, -4 },
{ -39134, 10, -4 },
{ 67048, 10, -4 },
{ 862, 10, -3 },
{ 3841, 10, -3 },
{ 55642, 10, -4 },
{ 6519, 10, -4 },
{ 20917, 10, -4 },
{ 14599, 10, -4 },
{ 11492, 10, -4 },
{ 11132, 10, -4 },
{ -1582, 10, -4 },
{ 1007, 10, -3 },
{ 25902, 10, -4 },
{ -15989, 10, -4 },
{ -25117, 10, -4 },
{ -17052, 10, -4 },
{ -31822, 10, -4 },
{ 17356, 10, -4 },
{ 1401, 10, -4 },
{ 32577, 10, -4 },
{ 24497, 10, -4 },
{ 27604, 10, -4 },
{ 37604, 10, -4 },
{ -41765, 10, -4 },
{ 3256, 10, -3 },
{ -14134, 10, -4 },
{ -7285, 10, -4 },
{ 40794, 10, -4 },
{ -19134, 10, -4 },
{ 23874, 10, -4 },
{ 42504, 10, -4 },
{ -10696, 10, -4 },
{ 94, 10, -4 },
{ -24134, 10, -4 },
{ 50575, 10, -4 },
{ -1561, 10, -4 },
{ 40432, 10, -4 },
{ 53436, 10, -4 },
{ -29134, 10, -4 },
{ 57266, 10, -4 },
{ 48543, 10, -4 },
{ -516, 10, -4 },
{ -14134, 10, -4 },
{ 44395, 10, -4 },
{ -17741, 10, -4 },
{ 47532, 10, -4 },
{ 303, 10, -2 },
{ 999, 10, -4 },
{ 17024, 10, -4 },
{ 18975, 10, -4 },
{ 8668, 10, -4 },
{ 534, 10, -3 },
{ -5973, 10, -4 },
{ 10383, 10, -4 },
{ 29288, 10, -4 },
{ -16303, 10, -4 },
{ -31103, 10, -4 },
{ -18666, 10, -4 },
{ -35207, 10, -4 },
{ 2249, 10, -3 },
{ 2167, 10, -3 },
{ -71, 10, -3 },
{ -4707, 10, -4 },
{ 38097, 10, -4 },
{ 23517, 10, -4 },
{ 21478, 10, -4 },
{ 43726, 10, -4 },
{ -40046, 10, -4 },
{ -47333, 10, -4 },
{ 28715, 10, -4 },
{ -2188, 10, -4 },
{ 3467, 10, -3 },
{ 38668, 10, -4 },
{ -9396, 10, -4 },
{ -13393, 10, -4 },
{ -19134, 10, -4 },
{ 25984, 10, -4 },
{ 29981, 10, -4 },
{ -33073, 10, -4 },
{ 41215, 10, -4 },
{ 2616, 10, -4 },
{ 10381, 10, -4 },
{ 15573, 10, -4 },
{ 5377, 10, -4 },
{ 57063, 10, -4 },
{ 13329, 10, -4 },
{ -20394, 10, -4 },
{ -11034, 10, -4 },
{ 42479, 10, -4 },
{ -22757, 10, -4 },
{ -42234, 10, -4 },
{ -42234, 10, -4 },
{ 71196, 10, -4 },
{ 68964, 10, -4 },
{ 9268, 10, -4 },
{ 13636, 10, -4 },
{ 24645, 10, -4 },
{ -71196, 10, -4 },
{ -64331, 10, -4 },
{ 55015, 10, -4 },
{ 61297, 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-down,
wedge-down,
wedge-down,
wedge-up,
wedge-up,
wedge-up,
wedge-down,
wedge-down,
wedge-up,
wedge-up,
wedge-down,
wedge-down,
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,
70,
72,
76,
78,
79,
80,
81,
85
},
aid2 {
70,
73,
72,
75,
76,
77,
81,
82,
73,
78,
75,
79,
77,
80,
70,
87,
72,
88,
76,
89,
82,
85,
81,
91,
83,
87,
84,
88,
86,
89,
90,
91,
9,
8,
11,
62,
13,
30,
63,
31,
10,
16,
32,
68,
69,
18,
20,
33,
78,
79,
80,
83,
84,
86,
85,
90
}
}
}
}
}
},
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 { 27, 10, 2 }
},
{
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 24
},
{
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,4R,5R)-5-(
6-aminopurin-9-yl)-4-[[(2R,3S,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetra
hydrofuran-2-yl]methoxymethyl-hydroxy-phosphoryl]oxy-3-hydroxy-tetrahydrofuran
-2-yl]methoxy-hydroxy-phosphoryl]oxy-3-hydroxy-tetrahydrofuran-2-yl]methoxymet
hyl-[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(phosphonooxymethyl)tetra
hydrofuran-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,4S,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3R,4R,5R)-5-(
6-aminopurin-9-yl)-4-[[(2R,3S,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-2-oxo
lanyl]methoxymethyl-hydroxyphosphoryl]oxy-3-hydroxy-2-oxolanyl]methoxy-hydroxy
phosphoryl]oxy-3-hydroxy-2-oxolanyl]methoxymethyl-[[(2R,3R,4R,5R)-2-(6-aminopu
rin-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,4S,5R)-5-(6-aminopurin
-9-yl)-4-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[
[(2R,3S,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy
oxolan-2-yl]methoxymethyl-hydroxyphosphoryl]oxy-3-hydroxyoxolan-2-yl]methoxy-h
ydroxyphosphoryl]oxy-3-hydroxyoxolan-2-yl]methoxymethyl-[(2R,3R,
4R,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(phosphonooxymethyl)oxo
lan-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,4S,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3R,4R,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]methoxy-hydroxy
phosphoryl]oxy-3-hydroxyoxolan-2-yl]methoxymethyl-[(2R,3R,4R,5R)-2-(6-aminopur
in-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,4S,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3R,4R,5R)-5-(
6-aminopurin-9-yl)-4-[[(2R,3S,4S,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)ox
olan-2-yl]methoxymethyl-oxidanyl-phosphoryl]oxy-3-oxidanyl-oxolan-2-yl]methoxy
-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-phosphin
ic 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,4R,5R)-5-adenin-9-
yl-4-[[(2R,3S,4S,5R)-5-adenin-9-yl-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxym
ethyl-hydroxy-phosphoryl]oxy-3-hydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-ph
osphoryl]oxy-3-hydroxy-tetrahydrofuran-2-yl]methoxymethyl-[(2R,3R,4R,5R)-2-ade
nin-9-yl-4-hydroxy-5-(phosphonooxymethyl)tetrahydrofuran-3-yl]oxy-phosphinic
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/C42H54N20O25P4/c43-31-19-35(51-5-47-31)59(9-55-19
)39-27(67)23(63)15(81-39)1-77-13-88(68,69)86-29-26(66)18(84-41(29)61-11-57-21-
33(45)49-7-53-37(21)61)4-80-91(75,76)87-30-24(64)16(82-42(30)62-12-58-22-34(46
)50-8-54-38(22)62)2-78-14-89(70,71)85-28-25(65)17(3-79-90(72,73)74)83-40(28)60
-10-56-20-32(44)48-6-52-36(20)60/h5-12,15-18,23-30,39-42,63-67H,1-4,13-14H2,(H
,68,69)(H,70,71)(H,75,76)(H2,43,47,51)(H2,44,48,52)(H2,45,49,53)(H2,46,50,54)(
H2,72,73,74)/t15-,16-,17-,18-,23-,24-,25-,26-,27+,28-,29-,30+,39-,40-,41-,42-/
m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "KKXICHHBMPCNJN-JJDWZPLDSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { -114, 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 "1362.25194528"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C42H54N20O25P4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "1362.9"
},
{
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)COP(=O)(O)OC7C(C(OC7N8C=NC9=C(N=CN=C98)N)COCP(=O)(O)OC1C(C(OC
1N1C=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)COP(=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 "1362.25194528"
}
},
count {
heavy-atom 91,
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
}
}
}