6917108
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
16
15
15
15
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
7
7
7
7
7
7
7
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
2
2
2
2
3
3
3
3
4
4
4
4
5
5
6
7
7
8
9
10
13
14
15
15
17
19
20
21
22
22
23
23
23
24
24
25
25
26
26
27
27
27
28
28
28
29
29
29
30
30
30
31
31
32
32
33
34
34
35
36
37
38
38
38
38
39
39
40
40
42
42
42
43
43
43
44
46
46
46
47
47
47
49
49
49
50
50
51
52
52
53
53
54
54
55
55
56
56
57
57
58
58
50
51
6
9
10
12
8
11
14
16
11
13
17
18
32
33
30
31
66
34
78
77
40
80
39
83
87
45
48
51
59
101
33
35
36
36
37
35
44
41
44
41
81
82
45
46
84
48
49
90
31
32
60
33
61
34
62
63
64
65
37
67
41
39
40
42
43
45
68
69
70
71
72
73
74
75
76
79
47
85
86
48
88
89
50
91
92
93
94
52
53
95
54
96
55
56
57
97
58
98
59
99
59
100
1
1
1
1
1
2
1
1
1
2
1
1
1
2
1
1
1
1
1
1
1
1
1
1
1
1
1
2
2
2
1
1
1
1
1
2
1
2
1
1
2
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
2
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
2
1
1
1
2
1
1
1
2
1
2
1
1
1
30
6
32
31
60
2
1
31
7
30
33
61
3
1
32
5
30
34
62
1
1
33
5
23
31
63
1
1
39
15
38
45
68
1
1
52
51
95
53
96
54
2
1
1
5
255
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
6.0986
19.3228
16.0725
14.7874
17.0759
19.4256
19.4219
16.3799
19.22
20.3175
15.7652
18.3281
13.8096
15.1209
10.8762
17.0241
14.997
14.5778
11.9097
9.3394
4.4504
2.6062
17.3516
17.3516
15.5394
14.6733
15.5394
10.2615
7.6912
18.6156
18.6139
17.6651
17.6623
17.3577
16.4054
17.9352
16.4054
12.5244
11.5467
13.5022
15.5394
12.734
12.3148
14.6733
11.2393
9.9541
8.9763
8.669
7.3838
6.406
5.1209
4.8135
3.8357
3.5283
4.1988
2.5506
3.8914
2.2432
2.9136
19.1675
18.5158
17.0529
17.0497
17.9718
17.3804
19.9887
18.5552
10.9404
14.1163
13.5249
13.3403
12.864
12.1278
11.7086
12.1849
12.9211
20.6811
19.7222
14.1364
14.991
15.0024
16.0763
10.27
9.8458
10.5682
9.9768
15.587
8.3622
8.9536
7.2755
7.9979
7.4065
5.7919
6.3833
5.2292
3.42
4.805
2.1349
4.307
1.637
2
5.4135
-3.7669
-2.9245
-1.7633
-5.8453
-4.7616
-6.9371
-3.8761
-2.7722
-3.6641
-1.9729
-3.8697
-1.5537
-3.2319
-0.9249
-2.6171
-0.7855
-2.7411
1.5107
3.8331
4.8811
10.5906
-7.6058
-9.2153
-7.4106
-8.9106
-10.4106
0.9783
3.3007
-5.348
-6.348
-5.0373
-6.6553
-4.0857
-7.9106
-8.4106
-8.9106
-0.3925
-0.1829
-0.6021
-9.4106
0.5853
-1.3703
-7.9106
0.7687
1.9299
2.1395
3.0911
4.2523
4.4619
5.6231
6.5746
6.7843
7.7358
8.4778
7.9454
9.4294
8.897
9.639
-5.6304
-6.9601
-4.9392
-6.7512
-4.0005
-3.4661
-6.6859
-8.4106
-0.053
-0.5169
0.0175
0.4553
1.1915
0.7152
-1.2403
-1.9765
-1.5002
-4.1663
-2.4086
-7.6006
-3.8381
-10.7206
-10.7206
-0.7949
0.5183
2.0151
2.5495
-0.595
2.0543
1.5199
2.8406
4.3375
4.8718
4.3766
3.8423
7.0347
6.3242
8.3479
7.4854
9.8894
9.027
10.7206
8
8
8
8
8
8
8
8
6
3
6
6
8
8
6
8
8
8
8
8
8
23
23
24
24
25
25
26
26
30
31
32
33
35
37
39
54
54
55
56
57
58
35
36
36
37
35
44
41
44
6
7
34
23
37
41
15
55
56
57
58
59
59
0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.402
Cactvs
xemistry.com
2012.05.21
1620
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
00000371F07BBE034000000000000000000000000001624000003C400000000000005801FC00001E04100820000E1CE5DF06B7F6BFCC1718A8432773748282802D3130B009D8A16E5CD88B7E3AC2D9529E74082FD613FB99A7F2F0020F20000000000000004000000000000000000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.05.21
S-[2-[3-[[(2S)-4-[[[(2R,3R,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] (E)-3-(4-hydroxyphenyl)prop-2-enethioate
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.05.21
(E)-3-(4-hydroxyphenyl)-2-propenethioic acid S-[2-[[3-[[(2S)-4-[[[(2R,3R,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-[[(2S)-4-[[[(2R,3R,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] (E)-3-(4-hydroxyphenyl)prop-2-enethioate
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.05.21
S-[2-[3-[[(2S)-4-[[[(2R,3R,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] (E)-3-(4-hydroxyphenyl)prop-2-enethioate
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.05.21
(E)-3-(4-hydroxyphenyl)prop-2-enethioic acid S-[2-[3-[[(2S)-4-[[[(2R,3R,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/C30H42N7O18P3S/c1-30(2,25(42)28(43)33-10-9-20(39)32-11-12-59-21(40)8-5-17-3-6-18(38)7-4-17)14-52-58(49,50)55-57(47,48)51-13-19-24(54-56(44,45)46)23(41)29(53-19)37-16-36-22-26(31)34-15-35-27(22)37/h3-8,15-16,19,23-25,29,38,41-42H,9-14H2,1-2H3,(H,32,39)(H,33,43)(H,47,48)(H,49,50)(H2,31,34,35)(H2,44,45,46)/b8-5+/t19-,23?,24+,25-,29-/m1/s1
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
DMZOKBALNZWDKI-IOTZNISBSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.05.21
-3.9
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
913.151988
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
C30H42N7O18P3S
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
913.676866
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)C=CC4=CC=C(C=C4)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([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)[C@@H](C(=O)NCCC(=O)NCCSC(=O)/C=C/C4=CC=C(C=C4)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
913.151988
59
5
4
1
1
1
0
0
1
48