92133
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6
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31
6
32
33
56
1
1
32
7
34
31
57
2
1
33
5
31
35
58
1
1
34
5
24
32
59
1
1
40
15
46
39
64
2
1
1
5
255
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5.7387
18.9628
15.7126
14.4274
16.7159
19.0656
19.0619
16.0199
18.86
19.9575
15.4052
13.4496
17.9681
14.761
10.5163
16.6641
14.637
14.2178
11.5497
8.9794
4.0905
2.1906
3.8388
16.9916
16.9916
15.1794
14.3134
15.1794
9.9015
7.3312
18.2556
18.2539
17.3051
17.3023
16.9977
16.0454
17.5752
16.0454
12.1645
11.1867
13.1422
15.1794
12.3741
11.9549
14.3134
10.8793
9.5941
8.6164
8.309
7.0238
6.046
4.7609
4.4535
3.4757
3.1684
18.1597
18.8068
16.6929
16.6898
17.6118
17.0204
19.6287
18.1952
10.5804
13.7564
13.165
11.3486
11.8249
12.5611
12.9803
12.504
11.7678
20.3211
19.3622
13.7764
14.631
14.6424
15.7163
9.91
9.4859
10.2083
9.6168
15.227
8.0022
8.5936
6.9155
7.6379
7.0465
5.4319
6.0233
5.0676
4.4762
2.8616
3.453
2
6.506
-2.6743
-1.8319
-0.6707
-4.7527
-3.669
-5.8446
-2.7835
-1.6796
-2.5715
-0.8803
-0.4611
-2.7771
-2.1393
0.1677
-1.5246
0.307
-1.6485
2.6032
4.9256
5.9736
9.038
9.5704
-6.5133
-8.1227
-6.318
-7.818
-9.318
2.0708
4.3932
-4.2554
-5.2554
-3.9447
-5.5628
-2.9931
-6.818
-7.318
-7.818
0.7001
0.9097
0.4905
-8.318
1.6778
-0.2777
-6.818
1.8612
3.0224
3.232
4.1836
5.3448
5.5544
6.7156
7.6672
7.8768
8.8284
-3.6428
-4.9749
-3.8467
-5.6587
-2.9079
-2.3736
-5.5934
-7.318
1.0396
0.5757
1.11
-0.1478
-0.884
-0.4077
1.5479
2.2841
1.8078
-3.0737
-1.316
-6.508
-2.7455
-9.628
-9.628
0.2976
1.6108
3.1077
3.642
0.4976
3.1468
2.6125
3.9332
5.4301
5.9644
5.4692
4.9348
7.7524
8.2868
7.7916
7.2572
9.628
8
8
8
8
8
8
8
8
5
5
6
6
8
8
5
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6
7
35
24
38
42
15
0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.402
Cactvs
xemistry.com
2012.05.21
1510
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
10
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
00000371F07BBE034000000000000000000000000001624000002C000000000000005801F800001E04100820000E1CE5D70687F8BFCC1718A84107F17C8280802D1110B00150A168541083581A60C8401E44080F1602F30020F330020900000000000000000000000000000000000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.05.21
4-[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]ethylsulfanyl]-4-oxo-butanoic acid
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.05.21
4-[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]ethylthio]-4-oxobutanoic acid
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.05.21
4-[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]ethylsulfanyl]-4-oxobutanoic acid
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.05.21
4-[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]ethylsulfanyl]-4-oxidanylidene-butanoic acid
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.05.21
4-[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]ethylthio]-4-keto-butyric acid
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
InChI=1S/C25H40N7O19P3S/c1-25(2,20(38)23(39)28-6-5-14(33)27-7-8-55-16(36)4-3-15(34)35)10-48-54(45,46)51-53(43,44)47-9-13-19(50-52(40,41)42)18(37)24(49-13)32-12-31-17-21(26)29-11-30-22(17)32/h11-13,18-20,24,37-38H,3-10H2,1-2H3,(H,27,33)(H,28,39)(H,34,35)(H,43,44)(H,45,46)(H2,26,29,30)(H2,40,41,42)/t13-,18-,19-,20+,24-/m1/s1
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
VNOYUJKHFWYWIR-ITIYDSSPSA-N
Log P
XLogP3
7
3.0
sioc-ccbg.ac.cn
2012.05.21
-6.2
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
867.131253
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
C25H40N7O19P3S
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
867.606886
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.05.21
CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCSC(=O)CCC(=O)O)O
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.05.21
CC(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)[C@H](C(=O)NCCC(=O)NCCSC(=O)CCC(=O)O)O
Topological
Polar Surface Area
7
E_TPSA
3.402
Cactvs
xemistry.com
2012.05.21
426
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
867.131253
55
5
5
0
0
0
0
0
1
12