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DD7

Summary
Name:(1S,2S,3S,4R,5R)-2-(benzylamino)-4-(phenylsulfanyl)-6,8-dioxabicyclo[3.2.1]octan-3-ol
Formula:C19 H21 N O3 S
Formal charge:0
Formula weight:343.44 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.01(1S,2S,3S,4R,5R)-2-(benzylamino)-4-(phenylsulfanyl)-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-[(phenylmethyl)amino]-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-3-ol

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01c1ccccc1CNC3C2OC(OC2)C(C3O)Sc4ccccc4
InChIInChI1.03InChI=1S/C19H21NO3S/c21-17-16(20-11-13-7-3-1-4-8-13)15-12-22-19(23-15)18(17)24-14-9-5-2-6-10-14/h1-10,15-21H,11-12H2/t15-,16-,17+,18-,19-/m1/s1
InChIKeyInChI1.03PZKNEARJFSZCKB-UJWQCDCRSA-N
SMILES_CANONICALCACTVS3.385O[C@H]1[C@H](NCc2ccccc2)[C@H]3CO[C@H](O3)[C@@H]1Sc4ccccc4
SMILESCACTVS3.385O[CH]1[CH](NCc2ccccc2)[CH]3CO[CH](O3)[CH]1Sc4ccccc4
SMILES_CANONICALOpenEye OEToolkits2.0.6c1ccc(cc1)CN[C@@H]2[C@H]3CO[C@H](O3)[C@@H]([C@H]2O)Sc4ccccc4
SMILESOpenEye OEToolkits2.0.6c1ccc(cc1)CNC2C3COC(O3)C(C2O)Sc4ccccc4

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건을2024-07-17부터공개중

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