440601
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65
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6
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11
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18
32
33
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31
73
34
78
79
87
41
40
106
112
49
60
63
64
33
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38
88
89
49
58
111
63
65
126
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127
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130
1
1
1
1
1
2
1
1
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2
1
1
1
2
1
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1
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1
30
6
31
32
67
1
1
31
7
33
30
68
2
1
32
5
30
34
69
1
1
33
5
23
31
70
1
1
40
16
39
49
75
3
1
1
5
255
1
2
3
4
5
6
7
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130
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
9.3479
15.522
10.6331
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
5.8555
7.1406
4.8777
17.4219
7.448
4.5703
8.4258
3.5925
8.7332
3.2852
9.7109
2.3074
16.1367
15.1589
10.0183
2
10.9961
14.8516
11.3035
13.5664
12.5886
24.7023
25.3494
23.2355
24.2825
24.1544
23.563
26.1713
24.7378
17.9905
20.2989
19.7075
25.9048
26.8637
20.319
19.5229
19.0466
18.3104
17.8912
18.3675
19.1037
21.1736
21.185
22.2589
5.5487
6.1401
6.4696
5.8782
7.7547
7.1633
4.2636
4.855
6.8339
7.4253
5.1844
4.593
9.0399
8.4485
2.9784
3.5698
16.4526
8.119
8.7104
3.8993
3.3079
16.0284
21.7696
10.3251
9.7337
1.6933
2.2847
16.7508
16.1594
14.5448
15.1362
2.59
1.8094
1.41
11.6102
11.0188
13.4581
14.1805
13.5891
11.9745
12.5659
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
4.051
1.8418
2.8899
-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
9.2282
8.067
9.4378
-1.2225
7.1154
10.3894
6.9058
10.599
5.9542
11.5506
5.7446
11.7602
-0.0613
0.1483
4.793
12.7118
4.5834
1.0998
3.6318
2.261
2.4706
-6.7266
-8.0586
-6.9305
-9.0857
-5.9917
-5.4573
-8.6771
-10.4018
-2.983
-2.5081
-1.9738
-4.3998
-6.1575
-9.5918
-1.5359
-0.7997
-1.276
-3.2316
-3.9677
-3.4915
-5.8293
-12.7118
-12.7118
8.1914
7.657
9.3134
9.8478
8.1522
8.6866
9.3526
8.8182
7.0302
6.4958
10.4746
11.009
6.991
7.5254
10.5138
9.9794
-2.7862
5.869
5.3346
11.6358
12.1702
-1.473
-2.5862
5.8299
6.3642
11.675
11.1406
0.0239
0.5582
0.063
-0.4713
12.9024
13.3018
12.5212
4.6687
5.203
0.8494
2.3463
2.8806
2.3854
1.8511
8
8
8
8
8
8
8
8
5
5
6
6
8
8
3
23
23
24
24
25
25
26
26
30
31
32
33
35
37
40
35
36
36
37
35
42
38
42
6
7
34
23
37
38
75
0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.402
Cactvs
xemistry.com
2012.05.21
1700
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.402
Cactvs
xemistry.com
2012.05.21
23
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
00000371F07FBE034000000000000000000000000001624000002C000000000000005801F800001E04100820000E1CE5D70687F0BFCC1718A8418771748280802D1110B00150A168541083581A68C8401E44080F1602F30021FAB8828900000000000000000000000000000000000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.05.21
S-[2-[3-[[4-[[[(2R,3S,4R,5R)-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] 3-oxohexadecanethioate
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.05.21
3-oxohexadecanethioic acid S-[2-[[3-[[4-[[[(2R,3S,4R,5R)-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-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] 3-oxohexadecanethioate
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.05.21
S-[2-[3-[[4-[[[(2R,3S,4R,5R)-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] 3-oxidanylidenehexadecanethioate
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.05.21
3-ketohexadecanethioic acid S-[2-[3-[[4-[[[(2R,3S,4R,5R)-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/C37H64N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-25(45)20-28(47)66-19-18-39-27(46)16-17-40-35(50)32(49)37(2,3)22-59-65(56,57)62-64(54,55)58-21-26-31(61-63(51,52)53)30(48)36(60-26)44-24-43-29-33(38)41-23-42-34(29)44/h23-24,26,30-32,36,48-49H,4-22H2,1-3H3,(H,39,46)(H,40,50)(H,54,55)(H,56,57)(H2,38,41,42)(H2,51,52,53)/t26-,30-,31-,32?,36-/m1/s1
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
NQMPLXPCRJOSHL-TZIIWEFPSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.05.21
0.5
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
1019.324139
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
C37H64N7O18P3S
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
1019.926446
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.05.21
CCCCCCCCCCCCCC(=O)CC(=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
CCCCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](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
406
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
1019.324139
66
5
4
1
0
0
0
0
1
60