JKA

?

Summary

Name:(1S,4R,5S,6R)-2-(methylsulfonyl)-2-azabicyclo[3.3.1]nonane-4,6-diol
Formula:C9 H17 N O4 S
Formal charge:0
Molecular weight:235.301 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.01(1S,4R,5S,6R)-2-(methylsulfonyl)-2-azabicyclo[3.3.1]nonane-4,6-diol
OpenEye OEToolkits2.0.6(1~{S},4~{R},5~{S},6~{R})-2-methylsulfonyl-2-azabicyclo[3.3.1]nonane-4,6-diol

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01C1C2C(CN(S(C)(=O)=O)C1CCC2O)O
InChIInChI1.03InChI=1S/C9H17NO4S/c1-15(13,14)10-5-9(12)7-4-6(10)2-3-8(7)11/h6-9,11-12H,2-5H2,1H3/t6-,7-,8+,9-/m0/s1
InChIKeyInChI1.03CYNUYWOAYKVYAG-MAUMQABQSA-N
SMILES_CANONICALCACTVS3.385C[S](=O)(=O)N1C[C@H](O)[C@H]2C[C@@H]1CC[C@H]2O
SMILESCACTVS3.385C[S](=O)(=O)N1C[CH](O)[CH]2C[CH]1CC[CH]2O
SMILES_CANONICALOpenEye OEToolkits2.0.6CS(=O)(=O)N1C[C@@H]([C@H]2C[C@@H]1CC[C@H]2O)O
SMILESOpenEye OEToolkits2.0.6CS(=O)(=O)N1CC(C2CC1CCC2O)O