369963
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5.3548
6.3882
4.9758
6.4598
4.4026
6.7485
6.7523
4.6783
4.6783
2.866
2
2.866
5.9405
5.9422
4.9889
4.9917
4.6844
3.732
5.2619
3.732
5.0474
2.866
2
5.7178
6.4934
6.4942
5.4266
4.3795
4.3035
4.1364
7.3154
7.3182
5.8819
4.6665
4.4995
1.4631
2.3291
3.403
2.4706
4.9062
4.8346
3.4938
-0.0309
-1.1228
1.0528
-1.7915
-3.4009
-1.5962
-3.0962
-4.5962
-0.5336
0.4664
-0.841
0.7771
1.7287
-2.0962
-2.5962
-3.0962
3.4222
-3.5962
-2.0962
4.1642
-0.2531
0.184
-1.2801
0.8751
2.2179
1.4385
-0.8716
0.7996
-2.5962
3.9115
3.1321
-1.7862
-4.9062
-4.9062
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0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.402
Cactvs
xemistry.com
2012.05.21
449
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.402
Cactvs
xemistry.com
2012.05.21
11
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.402
Cactvs
xemistry.com
2012.05.21
3
Count
Rotatable Bond
5
E_NROTBONDS
3.402
Cactvs
xemistry.com
2012.05.21
4
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.402
Cactvs
xemistry.com
2012.05.21
00000371C073B1804000000000000000000000000001624000002C000000000000005801F800001F0410080000081CE5D71685F0BF4C1608A0010661640080802D1110B001502028541083580260C8401E44080F0002F30020B000000000000000000000000000000000000000000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.05.21
2-(6-aminopurin-9-yl)-5-(2,2,2-trifluoroethylsulfanylmethyl)tetrahydrofuran-3,4-diol
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.05.21
2-(6-aminopurin-9-yl)-5-[(2,2,2-trifluoroethylthio)methyl]oxolane-3,4-diol
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.05.21
2-(6-aminopurin-9-yl)-5-(2,2,2-trifluoroethylsulfanylmethyl)oxolane-3,4-diol
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.05.21
2-(6-aminopurin-9-yl)-5-[2,2,2-tris(fluoranyl)ethylsulfanylmethyl]oxolane-3,4-diol
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.05.21
2-adenin-9-yl-5-[(2,2,2-trifluoroethylthio)methyl]tetrahydrofuran-3,4-diol
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
InChI=1S/C12H14F3N5O3S/c13-12(14,15)2-24-1-5-7(21)8(22)11(23-5)20-4-19-6-9(16)17-3-18-10(6)20/h3-5,7-8,11,21-22H,1-2H2,(H2,16,17,18)
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
OADDFVPHOXLNAW-UHFFFAOYSA-N
Log P
XLogP3
7
3.0
sioc-ccbg.ac.cn
2012.05.21
0.8
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
365.076945
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
C12H14F3N5O3S
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
365.33147
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.05.21
C1=NC2=C(C(=N1)N)N=CN2C3C(C(C(O3)CSCC(F)(F)F)O)O
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.05.21
C1=NC2=C(C(=N1)N)N=CN2C3C(C(C(O3)CSCC(F)(F)F)O)O
Topological
Polar Surface Area
7
E_TPSA
3.402
Cactvs
xemistry.com
2012.05.21
145
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
365.076945
24
4
0
4
0
0
0
0
1
3