53464137
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1
32
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34
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34
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68
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36
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1
40
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48
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255
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7.6301
20.8543
17.604
16.3189
18.6074
20.9571
20.9533
17.9114
2.46
3.0486
17.2967
20.7515
21.849
19.8596
15.3411
16.6524
18.5556
12.4077
5.9819
16.5285
16.1093
13.4412
10.8709
18.8831
18.8831
17.0708
16.2048
17.0708
11.793
9.2227
20.1471
20.1453
19.1966
19.1938
18.8892
3.4116
17.9369
19.4667
2.6696
3.719
2.8792
17.9369
4.082
4.6968
5.3672
14.0559
5.0598
6.345
2.1372
3.8308
17.0708
13.0781
15.0337
14.2655
13.8463
16.2048
7.0154
6.6524
12.7708
11.4856
7.9375
10.5078
8.9153
10.2005
20.699
20.0473
18.5844
18.5812
19.5033
18.9119
21.5202
20.0867
2.0952
2.3402
3.1128
3.3393
3.8915
4.8874
5.4755
6.9512
2.5529
1.6772
1.7216
4.0214
4.4208
3.6403
2
13.2687
15.6478
15.0564
3.2392
13.2401
13.7164
14.4525
14.8718
14.3955
13.6593
15.6679
7.4754
7.431
6.5554
16.5339
17.6078
11.8015
11.3773
12.0997
11.5083
7.3234
7.9148
9.8937
10.4851
9.5294
8.938
8.807
6.0127
-3.1676
-2.3253
-1.1641
-5.246
-4.1623
-6.3379
-3.2768
7.4953
6.1091
-1.3737
-2.1729
-3.0648
-3.2704
-0.9545
-2.6326
-2.0179
-0.3256
5.4803
-0.1863
-2.1418
2.1099
4.4323
-7.0066
-8.6161
-6.8113
-8.3113
-9.8113
1.5775
3.8999
-4.7487
-5.7487
-4.438
-6.0561
-3.4864
7.8027
-7.3113
-7.8113
8.4731
6.8511
9.4509
-8.3113
8.5447
6.6415
7.3835
0.2067
8.3351
7.1739
10.1213
9.7583
-8.8113
0.4163
-0.0029
1.1845
-0.7711
-7.3113
7.9159
6.2223
1.3679
2.5291
5.0611
2.7387
4.8515
3.6903
-5.0311
-6.3609
-4.34
-6.152
-3.4012
-2.8669
-6.0867
-7.8113
8.7064
7.9479
6.9811
9.0352
9.1347
6.0515
8.7951
7.0439
10.5814
10.537
9.6613
9.1683
9.9488
10.3483
7.911
-0.1736
0.0824
0.6167
5.5192
-0.6411
-1.3773
-0.901
1.0546
1.7908
1.3145
-7.0013
7.5002
8.3759
8.3315
-10.1213
-10.1213
-0.1957
1.1175
2.6144
3.1487
4.9759
4.4415
2.6535
2.1191
4.9367
5.4711
3.4399
8
8
8
8
8
8
8
8
5
5
6
6
3
8
3
8
3
5
24
24
25
25
26
26
27
27
31
32
33
34
36
37
40
42
48
52
37
38
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42
37
56
51
56
6
7
35
24
9
42
10
51
57
18
-4
Compound
Canonicalized
5
2011.09.13
1
Compound Complexity
7
E_COMPLEXITY
3.402
Cactvs
xemistry.com
2012.05.21
1830
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.402
Cactvs
xemistry.com
2012.05.21
24
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.402
Cactvs
xemistry.com
2012.05.21
7
Count
Rotatable Bond
5
E_NROTBONDS
3.402
Cactvs
xemistry.com
2012.05.21
23
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.402
Cactvs
xemistry.com
2012.05.21
00000371F07FBE034000000000000000000000000001624000002C400000000000005801F800001E04100820000F5CE5D70687F0BFCC1718A8432773748280802D3110B00958A16854188B5C1A60C9401E54080FD602FB9023F230020F00000000000000000000000000000000000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.05.21
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-[[[[(3R)-4-[[3-[2-[2-(3,4-dihydroxy-4-isobutyl-cyclohexa-1,5-dien-1-yl)propanoylsulfanyl]ethylamino]-3-oxo-propyl]amino]-3-hydroxy-2,2-dimethyl-4-oxo-butoxy]-oxido-phosphoryl]oxy-oxido-phosphoryl]oxymethyl]-4-hydroxy-tetrahydrofuran-3-yl] phosphate
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.05.21
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-[[[[(3R)-4-[[3-[2-[[2-[3,4-dihydroxy-4-(2-methylpropyl)-1-cyclohexa-1,5-dienyl]-1-oxopropyl]thio]ethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]-4-hydroxy-3-oxolanyl] phosphate
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.05.21
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-[[[[(3R)-4-[[3-[2-[2-[3,4-dihydroxy-4-(2-methylpropyl)cyclohexa-1,5-dien-1-yl]propanoylsulfanyl]ethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] phosphate
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.05.21
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-[[[[(3R)-2,2-dimethyl-4-[[3-[2-[2-[4-(2-methylpropyl)-3,4-bis(oxidanyl)cyclohexa-1,5-dien-1-yl]propanoylsulfanyl]ethylamino]-3-oxidanylidene-propyl]amino]-3-oxidanyl-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,3S,4R,5R)-5-adenin-9-yl-2-[[[[(3R)-4-[[3-[2-[2-(3,4-dihydroxy-4-isobutyl-cyclohexa-1,5-dien-1-yl)propanoylthio]ethylamino]-3-keto-propyl]amino]-3-hydroxy-4-keto-2,2-dimethyl-butoxy]-oxido-phosphoryl]oxy-oxido-phosphoryl]oxymethyl]-4-hydroxy-tetrahydrofuran-3-yl] phosphate
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
InChI=1S/C34H54N7O19P3S/c1-18(2)13-34(48)8-6-20(12-22(34)42)19(3)32(47)64-11-10-36-23(43)7-9-37-30(46)27(45)33(4,5)15-57-63(54,55)60-62(52,53)56-14-21-26(59-61(49,50)51)25(44)31(58-21)41-17-40-24-28(35)38-16-39-29(24)41/h6,8,12,16-19,21-22,25-27,31,42,44-45,48H,7,9-11,13-15H2,1-5H3,(H,36,43)(H,37,46)(H,52,53)(H,54,55)(H2,35,38,39)(H2,49,50,51)/p-4/t19?,21-,22?,25-,26-,27+,31-,34?/m1/s1
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
CWNIKDGPZAQEIZ-AKLWCKBLSA-J
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.05.21
-4.7
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
985.209503
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
C34H50N7O19P3S-4
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
985.782586
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.05.21
CC(C)CC1(C=CC(=CC1O)C(C)C(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)([O-])OP(=O)([O-])OCC2C(C(C(O2)N3C=NC4=C3N=CN=C4N)O)OP(=O)([O-])[O-])O)O
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.05.21
CC(C)CC1(C=CC(=CC1O)C(C)C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C3N=CN=C4N)O)OP(=O)([O-])[O-])O)O
Topological
Polar Surface Area
7
E_TPSA
3.402
Cactvs
xemistry.com
2012.05.21
441
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
985.209503
64
8
5
3
0
0
0
0
1
12