G3Y
Summary
Name: | (1~{R},2~{S},3~{S},4~{R},5~{S})-2-azanyl-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-3-ol |
Formula: | C12 H15 N O3 S |
Formal charge: | 0 |
Formula weight: | 253.317 Da |
Component type: | non-polymer |
Chemical Identifiers
Program | Version | Name |
OpenEye OEToolkits | 2.0.7 | (1~{R},2~{S},3~{S},4~{R},5~{S})-2-azanyl-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-3-ol |
Chemical Descriptors
Type | Program | Version | Descriptor |
InChI | InChI | 1.06 | InChI=1S/C12H15NO3S/c13-9-8-6-15-12(16-8)11(10(9)14)17-7-4-2-1-3-5-7/h1-5,8-12,14H,6,13H2/t8-,9+,10-,11+,12-/m0/s1 |
InChIKey | InChI | 1.06 | OFCUYBHPAYPQJR-MJDLHHQISA-N |
SMILES_CANONICAL | CACTVS | 3.385 | N[C@@H]1[C@@H]2CO[C@@H](O2)[C@H](Sc3ccccc3)[C@H]1O |
SMILES | CACTVS | 3.385 | N[CH]1[CH]2CO[CH](O2)[CH](Sc3ccccc3)[CH]1O |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1ccc(cc1)S[C@@H]2[C@H]([C@@H]([C@@H]3CO[C@H]2O3)N)O |
SMILES | OpenEye OEToolkits | 2.0.7 | c1ccc(cc1)SC2C(C(C3COC2O3)N)O |