317
1
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5
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13
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84
16
15
15
15
8
8
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8
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8
8
8
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7
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6
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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
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1
1
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1
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48
84
6
9
10
13
8
11
15
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11
12
17
19
30
31
28
29
55
32
67
66
38
37
69
70
76
42
46
31
33
34
34
36
33
43
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42
44
71
41
72
73
46
47
79
29
30
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32
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36
56
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57
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68
45
74
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46
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48
80
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83
1
1
1
1
1
2
1
1
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2
1
1
1
2
1
1
1
1
1
1
1
1
1
1
1
1
1
2
2
1
1
1
2
1
1
2
2
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
1
28
6
29
30
49
3
1
29
7
28
31
50
3
1
30
5
28
32
51
3
1
31
5
21
29
52
3
1
37
14
35
42
57
3
1
1
5
255
1
2
3
4
5
6
7
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10
11
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84
2.6062
15.8304
12.5801
11.295
13.5835
15.9332
15.9294
12.8875
15.7276
16.8251
12.2727
10.3172
14.8357
7.3838
11.6285
13.5317
11.5046
8.4173
11.0854
5.847
13.8592
13.8592
12.0469
11.1809
6.7691
12.0469
4.1988
15.1232
15.1214
14.1726
14.1698
13.8653
12.913
14.4428
9.032
12.913
8.0542
10.0098
9.2416
8.8224
12.0469
7.7469
11.1809
6.4617
5.4839
5.1765
3.8914
2.9136
15.8798
14.987
13.3333
14.7698
14.4794
13.888
16.4963
15.0628
8.3155
10.6239
10.0325
9.8478
9.3716
8.6354
8.2162
8.6924
9.4286
17.1886
16.2298
10.644
6.7776
11.4986
6.3534
11.51
12.5839
7.0758
6.4844
12.0945
4.8698
5.4612
3.7831
4.5055
3.9141
2.2995
2.8909
2
8.002
-1.1783
-0.3359
0.8253
-3.2567
-2.173
-4.3486
-1.2875
-0.1836
-1.0755
0.6157
1.0349
-1.2811
1.6637
-0.6433
-0.0286
1.8031
4.0992
-0.1525
6.4216
-5.0173
-6.6267
-4.822
-6.322
3.5669
-7.822
5.8892
-2.7594
-3.7594
-2.4487
-4.0667
-1.4971
-5.322
-5.822
2.1961
-6.322
2.4057
1.9865
3.1738
1.2183
-6.822
3.3573
-5.322
4.5185
4.7281
5.6796
6.8408
7.0504
-3.1466
-4.5987
-2.3143
-4.6688
-1.4119
-0.8775
-4.0974
-5.822
1.5968
2.0717
2.6061
3.0439
3.7801
3.3038
1.3482
0.6121
1.0883
-1.5777
0.18
-5.012
1.7936
-1.2495
3.1068
-8.132
-8.132
4.6037
5.138
1.9936
4.6428
4.1085
5.4292
6.9261
7.4604
6.9652
6.4309
8.132
8
8
8
8
8
8
8
8
3
3
3
3
8
8
3
21
21
22
22
23
23
24
24
28
29
30
31
33
36
37
33
34
34
36
33
43
41
43
49
50
51
52
36
41
57
0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.402
Cactvs
xemistry.com
2012.05.21
1270
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.402
Cactvs
xemistry.com
2012.05.21
21
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
18
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.402
Cactvs
xemistry.com
2012.05.21
00000371F07BBE034000000000000000000000000001624000002C000000000000005801F800001E04100820000E1CE5D70687F0BFCC1714A8410771748280802D1110A00150A168541083581A40C8401E44080F1602D30020F230020900000000000000000000000000000000000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.05.21
[[5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] [3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butyl] hydrogen phosphate
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.05.21
[[5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxy-2-oxolanyl]methoxy-hydroxyphosphoryl] [3-hydroxy-4-[[3-(2-mercaptoethylamino)-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutyl] hydrogen phosphate
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.05.21
[[5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butyl] hydrogen phosphate
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.05.21
[[5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [2,2-dimethyl-3-oxidanyl-4-oxidanylidene-4-[[3-oxidanylidene-3-(2-sulfanylethylamino)propyl]amino]butyl] hydrogen phosphate
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.05.21
[(5-adenin-9-yl-4-hydroxy-3-phosphonooxy-tetrahydrofuran-2-yl)methoxy-hydroxy-phosphoryl] [3-hydroxy-4-keto-4-[[3-keto-3-(2-mercaptoethylamino)propyl]amino]-2,2-dimethyl-butyl] hydrogen phosphate
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
InChI=1S/C21H36N7O16P3S/c1-21(2,16(31)19(32)24-4-3-12(29)23-5-6-48)8-41-47(38,39)44-46(36,37)40-7-11-15(43-45(33,34)35)14(30)20(42-11)28-10-27-13-17(22)25-9-26-18(13)28/h9-11,14-16,20,30-31,48H,3-8H2,1-2H3,(H,23,29)(H,24,32)(H,36,37)(H,38,39)(H2,22,25,26)(H2,33,34,35)
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
RGJOEKWQDUBAIZ-UHFFFAOYSA-N
Log P
XLogP3
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
767.115209
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
C21H36N7O16P3S
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
767.534126
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)NCCS)O
SMILES
Isomeric
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)NCCS)O
Topological
Polar Surface Area
7
E_TPSA
3.402
Cactvs
xemistry.com
2012.05.21
348
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
767.115209
48
5
0
5
0
0
0
0
1
12