440205
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39
15
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255
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5.1765
18.4007
15.1504
13.8653
16.1538
18.5035
18.4997
15.4578
18.2979
19.3954
14.8431
12.8875
17.406
14.1988
9.9541
16.102
14.0749
13.6557
10.9876
8.4173
3.5283
2.6062
16.4295
16.4295
14.6172
13.7512
14.6172
9.3394
6.7691
17.6935
17.6917
16.743
16.7402
16.4356
15.4833
17.0131
15.4833
11.6023
10.6245
12.5801
14.6172
11.8119
11.3927
13.7512
10.3172
9.032
8.0542
7.7469
6.4617
5.4839
3.8914
4.1988
2.9136
4.5618
17.5975
18.2447
16.1308
17.1778
17.0497
16.4583
19.0666
17.6331
10.8151
13.1942
12.6028
12.4182
11.9419
11.2057
10.7865
11.2628
11.999
18.8001
19.759
13.2143
14.0689
14.0803
15.1542
9.3479
8.9237
9.6461
9.0547
14.6649
7.4401
8.0315
6.3534
7.0758
6.4844
4.8698
5.4612
4.4976
2.2995
2.8909
5.0218
4.9775
4.1018
2
6.8408
-2.3395
-1.4971
-0.3359
-4.4179
-3.3342
-5.5098
-2.4487
-1.3448
-2.2367
-0.5455
-0.1263
-2.4423
-1.8045
0.5025
-1.1898
0.6419
-1.3137
2.938
5.2604
6.3085
9.1632
-6.1784
-7.7879
-5.9832
-7.4832
-8.9832
2.4057
4.7281
-3.9206
-4.9206
-3.6099
-5.2279
-2.6583
-6.4832
-6.9832
-7.4832
1.0349
1.2445
0.8253
-7.9832
2.0127
0.0571
-6.4832
2.1961
3.3573
3.5669
4.5185
5.6796
5.8892
8.002
7.0504
8.2116
8.744
-3.308
-4.64
-3.5118
-5.6671
-2.5731
-2.0387
-5.2585
-6.9832
0.6545
0.9105
1.4448
1.8827
2.6189
2.1426
0.187
-0.5491
-0.0729
-0.9812
-2.7389
-6.1732
-2.4107
-9.2932
-9.2932
0.6324
1.9456
3.4425
3.9768
0.8324
3.4816
2.9473
4.268
5.7649
6.2992
5.804
5.2697
7.8721
8.1264
7.5921
8.3284
9.204
9.1597
9.2932
8
8
8
8
8
8
8
8
5
5
6
6
8
8
3
3
23
23
24
24
25
25
26
26
30
31
32
33
35
37
39
51
35
36
36
37
35
44
41
44
6
7
34
23
37
41
15
54
0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.402
Cactvs
xemistry.com
2012.05.21
1450
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
10
Count
Rotatable Bond
5
E_NROTBONDS
3.402
Cactvs
xemistry.com
2012.05.21
22
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.402
Cactvs
xemistry.com
2012.05.21
00000371F07BBE034000000000000000000000000001624000002C000000000000005801F800001E04100820000F1CE5D70687F0BFCC1718A8410771748280802D1110B00150A168541083581E60C8401E44080F3602F30020F230020900000000000000000000000000000000000000000000
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-hydroxy-2-methyl-propanethioate
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.05.21
3-hydroxy-2-methylpropanethioic 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-hydroxy-2-methylpropanethioate
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] 2-methyl-3-oxidanyl-propanethioate
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.05.21
3-hydroxy-2-methyl-propanethioic 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/C25H42N7O18P3S/c1-13(8-33)24(38)54-7-6-27-15(34)4-5-28-22(37)19(36)25(2,3)10-47-53(44,45)50-52(42,43)46-9-14-18(49-51(39,40)41)17(35)23(48-14)32-12-31-16-20(26)29-11-30-21(16)32/h11-14,17-19,23,33,35-36H,4-10H2,1-3H3,(H,27,34)(H,28,37)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/t13?,14-,17-,18-,19?,23-/m1/s1
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
WWEOGFZEFHPUAM-VRQRJWBYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.05.21
-5.8
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
853.151988
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
C25H42N7O18P3S
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
853.623366
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.05.21
CC(CO)C(=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(CO)C(=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
409
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
853.151988
54
6
4
2
0
0
0
0
1
12