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7.0121
4.4775
1.9395
3.2213
6.2021
7.8221
7.5985
6.4257
5.4931
3.2152
3.2152
1.403
0.5369
2.895
1.403
2.9395
3.5287
3.5259
4.4792
5.2892
2.269
3.7988
2.269
3.761
1.403
3.261
0.5369
4.6271
4.261
3.761
2.659
3.9678
3.9635
5.0311
5.6368
4.844
1.6304
3.637
4.4188
2.7861
2.7861
5.0256
4.2285
0
3.7241
4.571
4.798
2.3581
2.895
4.298
4.071
3.2241
0.866
1.9399
7.3453
8.3881
6.03
6.1371
4.3726
4.877
6.6349
5.5507
6.7235
5.327
6.9471
10.4963
3.1147
1.5053
3.31
1.81
9.9963
0.31
4.8753
5.6833
4.0652
5.3726
5.959
2.81
2.31
1.81
10.4963
1.31
11.3624
2.81
10.9963
9.6303
12.2284
5.4282
6.1209
3.6261
5.0902
6.4724
6.3905
5.4145
7.0949
2.31
11.7609
10.9638
11.4713
11.4713
3.12
9.3203
9.0934
9.9403
10.3063
9.3763
11.9184
12.7653
12.5384
0
0
4.7611
6.4703
10.8063
8
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0
Compound
Canonicalized
5
2012.11.26
1
Compound Complexity
7
E_COMPLEXITY
3.408
Cactvs
xemistry.com
2012.11.26
537
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.408
Cactvs
xemistry.com
2012.11.26
13
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.408
Cactvs
xemistry.com
2012.11.26
7
Count
Rotatable Bond
5
E_NROTBONDS
3.408
Cactvs
xemistry.com
2012.11.26
6
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.408
Cactvs
xemistry.com
2012.11.26
00000371E073BC020000000000000000000000000001624000002C000000000000005801F800001E00100820000C9CE1970607F0BF4C1710A0410661648080802D1110A001502028541083580240C8401E44080F1002D30020F030020800000000000000000000000000000000000000000000
IUPAC Name
Allowed
1
2.2.0
LexiChem
openeye.com
2012.11.26
2-amino-2-methyl-butan-1-ol;[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl dihydrogen phosphate
IUPAC Name
CAS-like Style
1
2.2.0
LexiChem
openeye.com
2012.11.26
2-amino-2-methyl-1-butanol;[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-2-oxolanyl]methyl dihydrogen phosphate
IUPAC Name
Preferred
1
2.2.0
LexiChem
openeye.com
2012.11.26
2-amino-2-methylbutan-1-ol;[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
IUPAC Name
Systematic
1
2.2.0
LexiChem
openeye.com
2012.11.26
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl dihydrogen phosphate;2-azanyl-2-methyl-butan-1-ol
IUPAC Name
Traditional
1
2.2.0
LexiChem
openeye.com
2012.11.26
[(2R,3S,4R,5R)-5-adenin-9-yl-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl dihydrogen phosphate;2-amino-2-methyl-butan-1-ol
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
InChI=1S/C10H14N5O7P.C5H13NO/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20;1-3-5(2,6)4-7/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20);7H,3-4,6H2,1-2H3/t4-,6-,7-,10-;/m1./s1
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
ALKLOUIWIQQUEY-MCDZGGTQSA-N
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
450.162798
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C15H27N6O8P
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
450.384042
SMILES
Canonical
1
1.9.0
OEChem
openeye.com
2012.11.26
CCC(C)(CO)N.C1=NC2=C(C(=N1)N)N=CN2C3C(C(C(O3)COP(=O)(O)O)O)O
SMILES
Isomeric
1
1.9.0
OEChem
openeye.com
2012.11.26
CCC(C)(CO)N.C1=NC2=C(C(=N1)N)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O
Topological
Polar Surface Area
7
E_TPSA
3.408
Cactvs
xemistry.com
2012.11.26
232
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
450.162798
30
5
4
1
0
0
0
0
2
3