Q3M
Summary
| Name: | Methyl 2-(acetylamino)-2-deoxy-1-thio-alpha-D-galactopyranose |
| Synonyms: | N-[(1R,2R,3S,4R,6S)-2,3-dihydroxy-4-(hydroxymethyl)-6-(methylsulfanyl)cyclohexyl]acetamide |
| Formula: | C10 H19 N O4 S |
| Formal charge: | 0 |
| Formula weight: | 249.327 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-[(1R,2R,3S,4R,6S)-2,3-dihydroxy-4-(hydroxymethyl)-6-(methylsulfanyl)cyclohexyl]acetamide |
| OpenEye OEToolkits | 2.0.7 | ~{N}-[(1~{R},2~{R},3~{S},4~{R},6~{S})-4-(hydroxymethyl)-6-methylsulfanyl-2,3-bis(oxidanyl)cyclohexyl]ethanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | CSC1CC(CO)C(O)C(O)C1NC(C)=O |
| InChI | InChI | 1.03 | InChI=1S/C10H19NO4S/c1-5(13)11-8-7(16-2)3-6(4-12)9(14)10(8)15/h6-10,12,14-15H,3-4H2,1-2H3,(H,11,13)/t6-,7+,8+,9+,10-/m1/s1 |
| InChIKey | InChI | 1.03 | ZYKRTEHWXBHGOU-SQQIUAQRSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CS[C@H]1C[C@H](CO)[C@H](O)[C@H](O)[C@H]1NC(C)=O |
| SMILES | CACTVS | 3.385 | CS[CH]1C[CH](CO)[CH](O)[CH](O)[CH]1NC(C)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC(=O)N[C@H]1[C@H](C[C@@H]([C@@H]([C@@H]1O)O)CO)SC |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(=O)NC1C(CC(C(C1O)O)CO)SC |
