22H
Summary
| Name: | 2-(acetylamino)-3-O-[(1R)-1-carboxyethyl]-2-deoxy-6-O-phosphono-D-glucitol |
| Formula: | C11 H22 N O11 P |
| Formal charge: | 0 |
| Formula weight: | 375.266 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 2-(acetylamino)-3-O-[(1R)-1-carboxyethyl]-2-deoxy-6-O-phosphono-D-glucitol |
| OpenEye OEToolkits | 1.7.6 | (2R)-2-[(2S,3R,4R,5R)-2-acetamido-1,4,5-tris(oxidanyl)-6-phosphonooxy-hexan-3-yl]oxypropanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=P(OCC(O)C(O)C(OC(C(=O)O)C)C(NC(=O)C)CO)(O)O |
| InChI | InChI | 1.03 | InChI=1S/C11H22NO11P/c1-5(11(17)18)23-10(7(3-13)12-6(2)14)9(16)8(15)4-22-24(19,20)21/h5,7-10,13,15-16H,3-4H2,1-2H3,(H,12,14)(H,17,18)(H2,19,20,21)/t5-,7+,8-,9-,10-/m1/s1 |
| InChIKey | InChI | 1.03 | JLFWJRHCFGCYAT-TVVSKHENSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@@H](O[C@@H]([C@H](O)[C@H](O)CO[P](O)(O)=O)[C@H](CO)NC(C)=O)C(O)=O |
| SMILES | CACTVS | 3.385 | C[CH](O[CH]([CH](O)[CH](O)CO[P](O)(O)=O)[CH](CO)NC(C)=O)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | C[C@H](C(=O)O)O[C@H]([C@H](CO)NC(=O)C)[C@@H]([C@@H](COP(=O)(O)O)O)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC(C(=O)O)OC(C(CO)NC(=O)C)C(C(COP(=O)(O)O)O)O |
