4V3
Summary
| Name: | 2-deoxy-2-({[(1,1-dioxido-1-benzothiophen-2-yl)methoxy]carbonyl}amino)-beta-D-glucopyranose |
| Formula: | C16 H19 N O9 S |
| Formal charge: | 0 |
| Formula weight: | 401.388 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 2-deoxy-2-({[(1,1-dioxido-1-benzothiophen-2-yl)methoxy]carbonyl}amino)-beta-D-glucopyranose |
| OpenEye OEToolkits | 1.9.2 | [1,1-bis(oxidanylidene)-1-benzothiophen-2-yl]methyl N-[(2R,3R,4R,5S,6R)-6-(hydroxymethyl)-2,4,5-tris(oxidanyl)oxan-3-yl]carbamate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C(O)C1OC(C(C(C1O)O)NC(=O)OCC3=Cc2c(cccc2)S3(=O)=O)O |
| InChI | InChI | 1.03 | InChI=1S/C16H19NO9S/c18-6-10-13(19)14(20)12(15(21)26-10)17-16(22)25-7-9-5-8-3-1-2-4-11(8)27(9,23)24/h1-5,10,12-15,18-21H,6-7H2,(H,17,22)/t10-,12-,13-,14-,15-/m1/s1 |
| InChIKey | InChI | 1.03 | ACIPDYFLRJNHEW-DIAXPKBXSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC[C@H]1O[C@@H](O)[C@H](NC(=O)OCC2=Cc3ccccc3[S]2(=O)=O)[C@@H](O)[C@@H]1O |
| SMILES | CACTVS | 3.385 | OC[CH]1O[CH](O)[CH](NC(=O)OCC2=Cc3ccccc3[S]2(=O)=O)[CH](O)[CH]1O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | c1ccc2c(c1)C=C(S2(=O)=O)COC(=O)N[C@@H]3[C@H]([C@@H]([C@H](O[C@H]3O)CO)O)O |
| SMILES | OpenEye OEToolkits | 1.9.2 | c1ccc2c(c1)C=C(S2(=O)=O)COC(=O)NC3C(C(C(OC3O)CO)O)O |
