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D6S

Summary
Name:(1S,2S,3S,4R,5R)-2-amino-4-[benzyl(methyl)amino]-6,8-dioxabicyclo[3.2.1]octan-3-ol
Formula:C14 H20 N2 O3
Formal charge:0
Formula weight:264.32 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.01(1S,2S,3S,4R,5R)-2-amino-4-[benzyl(methyl)amino]-6,8-dioxabicyclo[3.2.1]octan-3-ol (non-preferred name)
OpenEye OEToolkits2.0.6(1~{S},2~{S},3~{S},4~{R},5~{R})-2-azanyl-4-[methyl-(phenylmethyl)amino]-6,8-dioxabicyclo[3.2.1]octan-3-ol

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01c3cccc(CN(C1C2OC(C(N)C1O)CO2)C)c3
InChIInChI1.03InChI=1S/C14H20N2O3/c1-16(7-9-5-3-2-4-6-9)12-13(17)11(15)10-8-18-14(12)19-10/h2-6,10-14,17H,7-8,15H2,1H3/t10-,11-,12-,13+,14-/m1/s1
InChIKeyInChI1.03YJSWHNBNNGQGQD-XGFWRYKXSA-N
SMILES_CANONICALCACTVS3.385CN(Cc1ccccc1)[C@@H]2[C@@H](O)[C@H](N)[C@H]3CO[C@@H]2O3
SMILESCACTVS3.385CN(Cc1ccccc1)[CH]2[CH](O)[CH](N)[CH]3CO[CH]2O3
SMILES_CANONICALOpenEye OEToolkits2.0.6CN(Cc1ccccc1)[C@@H]2[C@H]([C@@H]([C@H]3CO[C@@H]2O3)N)O
SMILESOpenEye OEToolkits2.0.6CN(Cc1ccccc1)C2C(C(C3COC2O3)N)O

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건을2024-07-17부터공개중

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