444493
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38
14
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60
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255
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3.6482
16.8724
13.6221
12.3369
14.6254
16.9752
16.9714
13.9295
16.7696
17.8671
13.3147
11.3591
15.8777
8.4258
12.6705
14.5737
12.5465
9.4593
12.1273
6.8889
2
14.9012
14.9012
13.0889
12.2229
13.0889
7.811
5.2407
16.1651
16.1634
15.2146
15.2118
14.9072
13.9549
15.4848
13.9549
10.074
9.0962
11.0518
10.2836
9.8644
13.0889
8.7888
12.2229
7.5037
6.5259
6.2185
4.9334
3.9556
2.6704
2.363
16.7171
16.7163
14.6024
14.5993
15.5214
14.93
17.5382
16.1048
8.49
11.6659
11.0745
10.8898
10.4135
9.6774
9.2582
9.7344
10.4706
17.2718
18.2306
11.6859
7.8196
12.5405
12.552
13.6258
7.3954
8.1178
7.5264
13.1365
5.9118
6.5032
4.8251
5.5475
4.9561
3.3415
3.9329
2.953
2.1725
1.7731
7.4864
-1.6939
-0.8515
0.3096
-3.7723
-2.6886
-4.8642
-1.8031
-0.6992
-1.5911
0.1
0.5193
-1.7967
1.1481
-1.1589
-0.5442
1.2874
3.5836
-0.6681
5.906
6.954
-5.5329
-7.1423
-5.3376
-6.8376
-8.3376
3.0512
5.3736
-3.275
-4.275
-2.9643
-4.5824
-2.0127
-5.8376
-6.3376
-6.8376
1.6804
1.89
1.4708
2.6582
0.7027
-7.3376
2.8416
-5.8376
4.0028
4.2124
5.164
6.3252
6.5348
7.696
8.6476
-3.5574
-3.9945
-2.8663
-4.6783
-1.9275
-1.3932
-4.613
-6.3376
2.02
1.5561
2.0904
2.5283
3.2645
2.7882
0.8326
0.0964
0.5727
-0.3356
-2.0933
-5.5276
1.278
-1.7651
-8.6476
-8.6476
2.5912
4.0881
4.6224
1.478
4.1272
3.5929
4.9136
6.4104
6.9448
6.4496
5.9152
8.8382
9.2376
8.457
8
8
8
8
8
8
8
8
5
5
6
6
8
8
5
22
22
23
23
24
24
25
25
29
30
31
32
34
36
38
34
35
35
36
34
44
42
44
6
7
33
22
36
42
14
0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.402
Cactvs
xemistry.com
2012.05.21
1380
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
20
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.402
Cactvs
xemistry.com
2012.05.21
00000371F07BBE034000000000000000000000000001624000002C000000000000005801F800001E04100820000E1CE5D70687F0BFCC1718A8410771748280802D1110B00150A168541083581A40C8401E44080F1602F30020F230020900000000000000000000000000000000000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.05.21
S-[2-[3-[[(2R)-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] ethanethioate
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.05.21
ethanethioic acid S-[2-[[3-[[(2R)-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-[[(2R)-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] ethanethioate
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.05.21
S-[2-[3-[[(2R)-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] ethanethioate
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.05.21
ethanethioic acid S-[2-[3-[[(2R)-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/C23H38N7O17P3S/c1-12(31)51-7-6-25-14(32)4-5-26-21(35)18(34)23(2,3)9-44-50(41,42)47-49(39,40)43-8-13-17(46-48(36,37)38)16(33)22(45-13)30-11-29-15-19(24)27-10-28-20(15)30/h10-11,13,16-18,22,33-34H,4-9H2,1-3H3,(H,25,32)(H,26,35)(H,39,40)(H,41,42)(H2,24,27,28)(H2,36,37,38)/t13-,16-,17-,18+,22-/m1/s1
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
ZSLZBFCDCINBPY-ZSJPKINUSA-N
Log P
XLogP3
7
3.0
sioc-ccbg.ac.cn
2012.05.21
-5.6
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
809.125774
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
C23H38N7O17P3S
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
809.570806
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.05.21
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
CC(=O)SCCNC(=O)CCNC(=O)[C@@H](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
389
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
809.125774
51
5
5
0
0
0
0
0
1
12