869
1
2
3
4
5
6
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13
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92
16
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15
8
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6
1
1
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1
1
1
1
1
1
1
1
1
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1
1
1
1
1
1
1
1
1
1
1
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1
1
1
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1
1
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1
1
1
1
1
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53
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53
51
52
6
9
10
13
8
11
14
16
11
12
17
18
33
34
31
32
61
35
72
73
41
75
40
76
82
46
49
52
54
92
54
34
36
37
37
38
36
45
42
45
42
77
78
46
47
79
49
50
85
32
33
55
34
56
35
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60
38
62
42
40
41
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46
63
64
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69
70
71
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68
74
48
80
81
49
83
84
51
86
87
88
89
53
54
90
91
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
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
1
1
1
1
31
6
32
33
55
3
1
32
7
31
34
56
3
1
33
5
31
35
57
3
1
34
5
24
32
58
3
1
40
15
39
46
63
3
1
1
5
255
1
2
3
4
5
6
7
8
9
10
11
12
13
14
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91
92
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
2.2432
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
4.1988
3.8914
2.9136
17.562
18.4498
15.9037
17.3402
17.0497
16.4583
19.0666
17.6331
10.8858
13.1942
12.6028
10.7865
11.2628
11.999
12.4182
11.9419
11.2057
18.8001
19.759
13.2143
14.0689
9.3479
14.0803
15.1542
8.9237
9.6461
9.0547
14.6649
7.4401
8.0315
6.3534
7.0758
6.4844
4.8698
5.4612
4.5055
3.9141
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
7.4697
-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
7.0504
8.002
8.2116
-3.0808
-4.536
-3.4755
-5.83
-2.5731
-2.0387
-5.2585
-6.9832
0.4356
0.9105
1.4448
0.187
-0.5491
-0.0729
1.8827
2.6189
2.1426
-0.9812
-2.7389
-6.1732
-2.4107
0.6324
-9.2932
-9.2932
1.9456
3.4425
3.9768
0.8324
3.4816
2.9473
4.268
5.7649
6.2992
5.804
5.2697
8.0873
8.6216
9.2932
8
8
8
8
8
8
8
8
3
3
3
3
8
8
3
24
24
25
25
26
26
27
27
31
32
33
34
36
38
40
36
37
37
38
36
45
42
45
55
56
57
58
38
42
63
0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.402
Cactvs
xemistry.com
2012.05.21
1490
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
22
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.402
Cactvs
xemistry.com
2012.05.21
00000371F07BBE034000000000000000000000000001624000002C000000000000005801F800001E04100820000E1CE5D70687F8BFCC1718A84107F17C8280802D1110B00150A168541083581E68C8401E44080F3602F30020F230020900000000000000000000000000000000000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.05.21
3-[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]ethylsulfanyl]-3-oxo-propanoic acid
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.05.21
3-[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]ethylthio]-3-oxopropanoic acid
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.05.21
3-[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]ethylsulfanyl]-3-oxopropanoic acid
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.05.21
3-[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]ethylsulfanyl]-3-oxidanylidene-propanoic acid
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.05.21
3-[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]ethylthio]-3-keto-propionic acid
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
InChI=1S/C24H38N7O19P3S/c1-24(2,19(37)22(38)27-4-3-13(32)26-5-6-54-15(35)7-14(33)34)9-47-53(44,45)50-52(42,43)46-8-12-18(49-51(39,40)41)17(36)23(48-12)31-11-30-16-20(25)28-10-29-21(16)31/h10-12,17-19,23,36-37H,3-9H2,1-2H3,(H,26,32)(H,27,38)(H,33,34)(H,42,43)(H,44,45)(H2,25,28,29)(H2,39,40,41)
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
LTYOQGRJFJAKNA-UHFFFAOYSA-N
Log P
XLogP3
7
3.0
sioc-ccbg.ac.cn
2012.05.21
-5.9
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
853.115603
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
C24H38N7O19P3S
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
853.580306
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)CC(=O)O)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)NCCSC(=O)CC(=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
853.115603
54
5
0
5
0
0
0
0
1
12