6419738
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22
30
62
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38
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37
44
67
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255
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4.8247
18.0489
14.7986
13.5135
15.802
18.1517
18.1479
15.106
17.9461
19.0436
14.4913
17.0542
12.5357
13.847
9.6023
15.7502
13.7231
13.3039
10.6358
8.0655
3.1765
16.0777
16.0777
14.2655
13.3994
14.2655
8.9876
6.4173
17.3417
17.3399
16.3912
16.3884
16.0838
15.1315
16.6613
15.1315
11.2505
10.2727
12.2283
14.2655
11.4601
11.0409
13.3994
9.9654
8.6802
7.7024
7.3951
6.1099
5.1321
3.847
3.5396
2.5618
2.2544
1.8914
1.2766
0.9136
0.6062
9.4537
18.0984
17.2055
15.5519
15.5486
16.6979
16.1065
18.7148
17.2813
10.534
12.8424
12.251
12.0664
11.5901
10.8539
10.4347
10.911
11.6472
18.4483
19.4072
12.8625
13.7171
13.7285
14.8024
8.9961
8.5719
9.2943
8.7029
14.3131
7.0883
7.6797
6.0016
6.724
6.1326
4.518
5.1094
4.1537
3.5623
2.6701
2.082
1.0861
0.4979
0
16.134
6.9537
7.7961
8.9573
4.8753
5.959
3.7834
6.8445
7.9484
7.0565
8.7477
6.8509
9.1669
7.4887
9.7957
8.1034
9.935
7.9795
12.2312
14.5536
15.6016
3.1147
1.5053
3.31
1.81
0.31
11.6989
14.0212
5.3726
4.3726
5.6833
4.0652
6.6349
2.81
2.31
1.81
10.3281
10.5377
10.1185
1.31
11.3058
9.3503
2.81
11.4893
12.6504
12.8601
13.8116
14.9728
15.1824
16.3436
17.2952
17.5048
18.4564
16.7628
18.666
16.9724
17.924
21.2552
4.9854
3.5333
5.8177
3.9337
6.7201
7.2545
4.0346
2.31
9.7288
10.2037
10.738
11.1759
11.9121
11.4358
9.4802
8.744
9.2203
8.312
6.5543
3.12
6.8825
0
0
9.9256
11.2388
12.7357
13.27
10.1256
12.7748
12.2405
13.5612
15.0581
15.5924
15.0972
14.5629
17.3804
17.9148
18.9164
16.1729
19.256
16.5124
18.054
8
8
8
8
8
8
8
8
3
3
3
3
8
8
3
8
8
8
8
8
8
22
22
23
23
24
24
25
25
29
30
31
32
34
36
38
52
52
53
54
55
56
34
35
35
36
34
43
40
43
59
60
61
62
36
40
67
53
54
55
56
57
57
0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.408
Cactvs
xemistry.com
2012.11.26
1530
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.408
Cactvs
xemistry.com
2012.11.26
22
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.408
Cactvs
xemistry.com
2012.11.26
9
Count
Rotatable Bond
5
E_NROTBONDS
3.408
Cactvs
xemistry.com
2012.11.26
22
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.408
Cactvs
xemistry.com
2012.11.26
00000371F87BBE034000000000000000000000000001624000003C400000000000005801FC00001E04100820000E1CE5DF06B7F0BFCC1718A8432773748282802D3110B009D8A16854988B783AE0DD509E64082F9602FB8827FAB8828F00000000000000000000000000000000000000000000
IUPAC Name
Allowed
1
2.2.0
LexiChem
openeye.com
2012.11.26
S-[2-[3-[[4-[[[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] 2-phenylethanethioate;lithium
IUPAC Name
CAS-like Style
1
2.2.0
LexiChem
openeye.com
2012.11.26
lithium;2-phenylethanethioic acid S-[2-[[3-[[4-[[[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
2.2.0
LexiChem
openeye.com
2012.11.26
S-[2-[3-[[4-[[[5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] 2-phenylethanethioate;lithium
IUPAC Name
Systematic
1
2.2.0
LexiChem
openeye.com
2012.11.26
S-[2-[3-[[4-[[[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-phenylethanethioate;lithium
IUPAC Name
Traditional
1
2.2.0
LexiChem
openeye.com
2012.11.26
lithium;2-phenylethanethioic acid S-[2-[3-[[4-[[(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
2012.11.26
InChI=1S/C29H42N7O17P3S.Li/c1-29(2,24(40)27(41)32-9-8-19(37)31-10-11-57-20(38)12-17-6-4-3-5-7-17)14-50-56(47,48)53-55(45,46)49-13-18-23(52-54(42,43)44)22(39)28(51-18)36-16-35-21-25(30)33-15-34-26(21)36;/h3-7,15-16,18,22-24,28,39-40H,8-14H2,1-2H3,(H,31,37)(H,32,41)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44);
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
PQZFFEIEACTQRR-UHFFFAOYSA-N
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
892.173078
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C29H42LiN7O17P3S
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
892.607766
SMILES
Canonical
1
1.9.0
OEChem
openeye.com
2012.11.26
[Li].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)CC4=CC=CC=C4)O
SMILES
Isomeric
1
1.9.0
OEChem
openeye.com
2012.11.26
[Li].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)CC4=CC=CC=C4)O
Topological
Polar Surface Area
7
E_TPSA
3.408
Cactvs
xemistry.com
2012.11.26
389
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
892.173078
58
5
0
5
0
0
0
0
2
12