986
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
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91
92
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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
16
15
15
15
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
7
7
7
7
7
7
7
6
6
6
6
6
6
6
6
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6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
2
2
2
2
3
3
3
3
4
4
4
4
5
5
6
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9
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13
14
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47
47
48
48
48
49
49
49
50
50
50
51
51
51
53
53
53
54
54
54
55
55
55
56
56
56
57
57
57
58
58
58
59
59
59
60
60
60
61
61
61
64
64
64
65
65
62
65
6
9
10
12
8
11
13
15
11
14
17
18
31
32
29
30
72
33
77
78
98
40
39
113
117
52
62
63
32
34
35
35
36
34
41
37
41
37
99
100
52
59
114
63
64
131
30
31
66
32
67
33
68
69
70
71
36
73
37
39
40
42
43
52
74
75
76
79
83
84
85
80
81
82
45
46
86
87
47
88
89
48
90
91
49
92
93
50
94
95
51
96
97
53
101
102
54
103
104
55
105
106
56
107
108
57
109
110
58
111
112
61
115
116
62
118
119
60
120
121
63
122
123
124
125
126
65
127
128
129
130
1
1
1
1
1
2
1
1
1
2
1
1
1
2
1
1
1
1
1
1
1
1
1
1
1
1
1
2
2
2
1
1
1
2
1
1
2
2
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
2
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
29
6
30
31
66
3
1
30
7
29
32
67
3
1
31
5
29
33
68
3
1
32
5
22
30
69
3
1
39
16
38
52
74
3
1
1
5
255
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
12.2813
25.5054
22.2551
20.97
23.2585
25.6082
25.6045
22.5625
25.4026
26.5001
21.9478
24.5107
21.3036
19.9922
23.2067
17.0588
21.1796
20.7604
18.0923
10.6331
15.522
23.5342
23.5342
21.722
20.8559
21.722
16.4441
13.8738
24.7982
24.7965
23.8477
23.8449
23.5403
22.588
24.1178
22.588
21.722
18.707
17.7293
19.6848
20.8559
18.9166
18.4974
6.1628
7.1406
5.8555
7.448
4.8777
8.4258
4.5703
8.7332
17.4219
3.5925
9.7109
3.2852
10.0183
2.3074
10.9961
16.1367
15.1589
2
11.3035
14.8516
13.5664
12.5886
24.6667
25.5545
23.0084
24.4449
24.1544
23.563
26.1713
24.7378
17.9905
20.2989
19.7075
25.9048
26.8637
20.319
17.8912
18.3675
19.1037
19.5229
19.0466
18.3104
5.5487
6.1401
7.7547
7.1633
6.4696
5.8782
6.8339
7.4253
4.2636
4.855
9.0399
8.4485
21.1736
21.185
22.2589
5.1844
4.593
8.119
8.7104
2.9784
3.5698
10.3251
9.7337
3.8993
3.3079
9.4042
9.9956
16.4526
16.0284
1.6933
2.2847
21.7696
11.6102
11.0188
16.7508
16.1594
14.5448
15.1362
2.59
1.8094
1.41
14.1805
13.5891
11.9745
12.5659
13.4581
3.4222
-5.7581
-4.9157
-3.7545
-7.8365
-6.7528
-8.9284
-5.8673
-4.7634
-5.6553
-3.9641
-5.8609
-5.2231
-3.5449
-4.6084
-2.9161
-2.7767
-4.7323
-0.4806
2.8899
1.8418
-9.5971
-11.2065
-9.4018
-10.9018
-12.4018
-1.0129
1.3095
-7.3392
-8.3392
-7.0285
-8.6465
-6.0769
-9.9018
-10.4018
-10.9018
-11.4018
-2.3837
-2.1741
-2.5933
-9.9018
-1.4059
-3.3615
8.2766
8.067
9.2282
7.1154
9.4378
6.9058
10.3894
5.9542
-1.2225
10.599
5.7446
11.5506
4.793
11.7602
4.5834
-0.0613
0.1483
12.7118
3.6318
1.0998
2.261
2.4706
-6.4994
-7.9546
-6.8941
-9.2486
-5.9917
-5.4573
-8.6771
-10.4018
-2.983
-2.5081
-1.9738
-4.3998
-6.1575
-9.5918
-3.2316
-3.9677
-3.4915
-1.5359
-0.7997
-1.276
8.1914
7.657
8.1522
8.6866
9.3134
9.8478
7.0302
6.4958
9.3526
8.8182
6.991
7.5254
-5.8293
-12.7118
-12.7118
10.4746
11.009
5.869
5.3346
10.5138
9.9794
5.8299
6.3642
11.6358
12.1702
4.7078
4.1734
-2.7862
-1.473
11.675
11.1406
-2.5862
4.6687
5.203
0.0239
0.5582
0.063
-0.4713
12.9024
13.3018
12.5212
2.3463
2.8806
2.3854
1.8511
0.8494
8
8
8
8
8
8
8
8
3
3
3
3
8
8
3
22
22
23
23
24
24
25
25
29
30
31
32
34
36
39
34
35
35
36
34
41
37
41
66
67
68
69
36
37
74
0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.402
Cactvs
xemistry.com
2012.05.21
1620
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.402
Cactvs
xemistry.com
2012.05.21
22
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.402
Cactvs
xemistry.com
2012.05.21
9
Count
Rotatable Bond
5
E_NROTBONDS
3.402
Cactvs
xemistry.com
2012.05.21
34
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.402
Cactvs
xemistry.com
2012.05.21
00000371F07FBE034000000000000000000000000001624000002C000000000000005801F800001E04100820000E1CE5D70687F0BFCC1718A8410771748280802D1110B00150A168541083581A60C8401E44080F1602F30021FAB8828900000000000000000000000000000000000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.05.21
S-[2-[3-[[4-[[[5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxy-2-hydroxy-3,3-dimethyl-butanoyl]amino]propanoylamino]ethyl] hexadecanethioate
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.05.21
hexadecanethioic acid S-[2-[[3-[[4-[[[5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxy-2-oxolanyl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethyl-1-oxobutyl]amino]-1-oxopropyl]amino]ethyl] ester
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.05.21
S-[2-[3-[[4-[[[5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] hexadecanethioate
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.05.21
S-[2-[3-[[4-[[[5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-3,3-dimethyl-2-oxidanyl-butanoyl]amino]propanoylamino]ethyl] hexadecanethioate
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.05.21
hexadecanethioic acid S-[2-[3-[[4-[[(5-adenin-9-yl-4-hydroxy-3-phosphonooxy-tetrahydrofuran-2-yl)methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxy-2-hydroxy-3,3-dimethyl-butanoyl]amino]propanoylamino]ethyl] ester
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
InChI=1S/C37H66N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28(46)65-21-20-39-27(45)18-19-40-35(49)32(48)37(2,3)23-58-64(55,56)61-63(53,54)57-22-26-31(60-62(50,51)52)30(47)36(59-26)44-25-43-29-33(38)41-24-42-34(29)44/h24-26,30-32,36,47-48H,4-23H2,1-3H3,(H,39,45)(H,40,49)(H,53,54)(H,55,56)(H2,38,41,42)(H2,50,51,52)
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
MNBKLUUYKPBKDU-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.05.21
1.7
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
1005.344875
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
C37H66N7O17P3S
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
1005.942926
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.05.21
CCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.05.21
CCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O
Topological
Polar Surface Area
7
E_TPSA
3.402
Cactvs
xemistry.com
2012.05.21
389
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
1005.344875
65
5
0
5
0
0
0
0
1
12