6S2
Summary
| Name: | methyl 2-acetamido-2-deoxy-6-O-sulfo-beta-D-glucopyranoside |
| Synonyms: | methyl 2-(acetylamino)-2-deoxy-6-O-sulfo-beta-D-glucopyranoside methyl 2-acetamido-2-deoxy-6-O-sulfo-beta-D-glucoside; methyl 2-acetamido-2-deoxy-6-O-sulfo-D-glucoside; methyl 2-acetamido-2-deoxy-6-O-sulfo-glucoside |
| Formula: | C9 H17 N O9 S |
| Formal charge: | 0 |
| Formula weight: | 315.298 Da |
| Component type: | D-saccharide |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | methyl 2-(acetylamino)-2-deoxy-6-O-sulfo-beta-D-glucopyranoside |
| OpenEye OEToolkits | 1.9.2 | [(2R,3S,4R,5R,6R)-5-acetamido-6-methoxy-3,4-bis(oxidanyl)oxan-2-yl]methyl hydrogen sulfate |
| GMML | 1.0 | DGlcpNAc[1Me,6S]b |
| GMML | 1.0 | 1-methyl-N-acetyl-6-sulfo-b-D-glucopyranose |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | OC1C(OC(C(C1O)NC(C)=O)OC)COS(O)(=O)=O |
| InChI | InChI | 1.03 | InChI=1S/C9H17NO9S/c1-4(11)10-6-8(13)7(12)5(19-9(6)17-2)3-18-20(14,15)16/h5-9,12-13H,3H2,1-2H3,(H,10,11)(H,14,15,16)/t5-,6-,7-,8-,9-/m1/s1 |
| InChIKey | InChI | 1.03 | YXCFEMRJLRBLKN-JGKVKWKGSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CO[C@@H]1O[C@H](CO[S](O)(=O)=O)[C@@H](O)[C@H](O)[C@H]1NC(C)=O |
| SMILES | CACTVS | 3.385 | CO[CH]1O[CH](CO[S](O)(=O)=O)[CH](O)[CH](O)[CH]1NC(C)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OC)COS(=O)(=O)O)O)O |
| SMILES | OpenEye OEToolkits | 1.9.2 | CC(=O)NC1C(C(C(OC1OC)COS(=O)(=O)O)O)O |
