53481515
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10
-1
11
-1
14
-1
17
-1
1
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83
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114
62
33
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99
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1
30
6
32
31
63
2
1
31
7
30
33
64
1
1
32
5
30
34
65
1
1
33
5
23
31
66
1
1
40
16
38
45
71
3
1
55
21
56
59
100
1
1
57
52
105
58
56
106
1
1
1
5
255
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114
21.4481
5.3548
8.4752
10.198
5.9405
4.6844
3.4026
7.6651
9.2852
6.0252
4.6128
6.0968
11.1109
9.0615
7.8888
13.8494
10.6063
9.7897
14.4538
17.8996
24.1866
22.4638
4.6783
4.6783
2.866
2
2.866
15.4695
18.9152
4.9917
4.4026
5.9422
4.9889
6.7523
3.732
5.2619
3.732
12.8337
2.866
13.7466
11.9209
13.2421
12.4254
2
14.5566
16.2795
17.1923
18.0024
27.2211
27.324
28.0312
26.5139
27.9284
19.7252
24.0838
24.8939
26.6167
25.8067
23.171
28.7384
20.6381
22.361
5.4309
4.122
6.4942
5.4266
7.0999
6.307
3.0935
5.8819
13.2444
12.2685
11.4757
11.8595
12.1723
12.9914
13.808
13.4952
12.6761
1.4631
2.3291
3.403
14.4154
15.5332
16.6271
15.8342
16.8447
17.6376
26.9503
26.6249
27.5948
27.9202
28.302
28.6275
26.2431
25.9176
27.6576
27.3321
18.9789
24.6498
20.0728
19.28
25.2414
24.4486
27.1827
25.8704
23.5186
22.7257
29.102
29.2406
28.3749
20.2905
21.0833
24.7526
0.8489
1.2505
0.0107
0.1888
-1.7537
0.5085
-1.2493
-0.5757
0.5971
1.9925
1.9209
0.5801
-0.2195
-0.7993
0.8208
-1.4445
1.1016
-0.724
1.1313
1.4874
-0.3761
-0.5541
-3.0116
-4.6211
-2.8163
-4.3163
-5.8163
-0.2717
0.0844
-0.4431
-1.2511
-0.7537
-2.0611
-0.1673
-3.3163
-3.8163
-4.3163
-0.0415
-4.8163
-0.4498
0.3669
0.8714
-0.9543
-3.3163
0.1366
0.3147
-0.0936
0.4928
3.9589
2.9642
4.5453
2.3778
5.54
0.6708
0.6186
1.205
1.3831
0.7967
1.027
6.1263
0.2625
0.4406
-0.0054
-0.6981
-1.0361
-2.5003
0.3461
0.2641
-0.7119
-3.8163
-0.8133
0.8803
0.7983
-0.7011
-1.5203
-1.2074
0.6182
1.4373
1.1245
-3.0063
-6.1263
-6.1263
-1.6976
-0.8884
0.8281
0.7461
-0.607
-0.5251
4.5166
3.789
2.4064
3.134
3.9875
4.7151
2.9355
2.2079
6.0977
5.3701
-0.5323
0.3655
1.1842
1.1023
1.7184
1.6365
1.1299
0.18
1.5404
1.4584
5.6241
6.4899
6.6286
-0.2509
-0.169
-0.6292
8
8
8
8
8
8
8
8
5
5
5
5
8
8
3
6
23
23
24
24
25
25
26
26
30
31
32
33
35
37
40
55
35
36
36
37
35
44
39
44
6
7
34
23
37
39
16
21
-4
Compound
Canonicalized
5
2011.09.13
1
Compound Complexity
7
E_COMPLEXITY
3.402
Cactvs
xemistry.com
2012.05.21
1610
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
6
Count
Rotatable Bond
5
E_NROTBONDS
3.402
Cactvs
xemistry.com
2012.05.21
28
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.402
Cactvs
xemistry.com
2012.05.21
00000371F07FBE034000000000000000000000000001624000002C000000000000005801F800001E04100820000E1CE5D70687F0BFCC1718A8412773748280802D3110B00958A168541883581E60C9401E44080FF602FB0023FAB0020900000000000000000000000000000000000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.05.21
[(2R,3R,4S,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[3-hydroxy-4-[[3-[2-[(Z,3S)-3-hydroxydodec-5-enoyl]sulfanylethylamino]-3-oxo-propyl]amino]-2,2-dimethyl-4-oxo-butoxy]-oxido-phosphoryl]oxy-oxido-phosphoryl]oxymethyl]tetrahydrofuran-3-yl] phosphate
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.05.21
[(2R,3R,4S,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[3-hydroxy-4-[[3-[2-[[(Z,3S)-3-hydroxy-1-oxododec-5-enyl]thio]ethylamino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]-3-oxolanyl] phosphate
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.05.21
[(2R,3R,4S,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[3-hydroxy-4-[[3-[2-[(Z,3S)-3-hydroxydodec-5-enoyl]sulfanylethylamino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphate
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.05.21
[(2R,3R,4S,5R)-5-(6-aminopurin-9-yl)-2-[[[[2,2-dimethyl-3-oxidanyl-4-[[3-[2-[(Z,3S)-3-oxidanyldodec-5-enoyl]sulfanylethylamino]-3-oxidanylidene-propyl]amino]-4-oxidanylidene-butoxy]-oxidanidyl-phosphoryl]oxy-oxidanidyl-phosphoryl]oxymethyl]-4-oxidanyl-oxolan-3-yl] phosphate
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.05.21
[(2R,3R,4S,5R)-5-adenin-9-yl-4-hydroxy-2-[[[[3-hydroxy-4-[[3-[2-[[(Z,3S)-3-hydroxydodec-5-enoyl]thio]ethylamino]-3-keto-propyl]amino]-4-keto-2,2-dimethyl-butoxy]-oxido-phosphoryl]oxy-oxido-phosphoryl]oxymethyl]tetrahydrofuran-3-yl] phosphate
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
InChI=1S/C33H56N7O18P3S/c1-4-5-6-7-8-9-10-11-21(41)16-24(43)62-15-14-35-23(42)12-13-36-31(46)28(45)33(2,3)18-55-61(52,53)58-60(50,51)54-17-22-27(57-59(47,48)49)26(44)32(56-22)40-20-39-25-29(34)37-19-38-30(25)40/h9-10,19-22,26-28,32,41,44-45H,4-8,11-18H2,1-3H3,(H,35,42)(H,36,46)(H,50,51)(H,52,53)(H2,34,37,38)(H2,47,48,49)/p-4/b10-9-/t21-,22+,26-,27-,28?,32+/m0/s1
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
AYORDFMYYBNSBO-JPJFQEQPSA-J
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.05.21
-2.7
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
959.230239
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
C33H52N7O18P3S-4
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
959.788366
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.05.21
CCCCCCC=CCC(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)O
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.05.21
CCCCCC/C=C\C[C@@H](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)O
Topological
Polar Surface Area
7
E_TPSA
3.402
Cactvs
xemistry.com
2012.05.21
421
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
959.230239
62
6
5
1
1
1
0
0
1
12