Obsolete: PTC
Summary
| Name: | 2-METHYLCARBAMOYL-3-(4-PHOSPHONOOXY-PHENYL)-CYCLOPROPANECARBOXYLIC ACID |
| Formula: | C12 H14 N O7 P |
| Formal charge: | 0 |
| Formula weight: | 315.216 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (1R,2R,3S)-2-(methylcarbamoyl)-3-[4-(phosphonooxy)phenyl]cyclopropanecarboxylic acid |
| OpenEye OEToolkits | 1.7.0 | (1R,2R,3S)-2-(methylcarbamoyl)-3-(4-phosphonooxyphenyl)cyclopropane-1-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(NC)C2C(c1ccc(OP(=O)(O)O)cc1)C2C(=O)O |
| SMILES_CANONICAL | CACTVS | 3.370 | CNC(=O)[C@H]1[C@@H]([C@H]1c2ccc(O[P](O)(O)=O)cc2)C(O)=O |
| SMILES | CACTVS | 3.370 | CNC(=O)[CH]1[CH]([CH]1c2ccc(O[P](O)(O)=O)cc2)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | CNC(=O)[C@@H]1[C@@H]([C@H]1C(=O)O)c2ccc(cc2)OP(=O)(O)O |
| SMILES | OpenEye OEToolkits | 1.7.0 | CNC(=O)C1C(C1C(=O)O)c2ccc(cc2)OP(=O)(O)O |
| InChI | InChI | 1.03 | InChI=1S/C12H14NO7P/c1-13-11(14)9-8(10(9)12(15)16)6-2-4-7(5-3-6)20-21(17,18)19/h2-5,8-10H,1H3,(H,13,14)(H,15,16)(H2,17,18,19)/t8-,9+,10+/m0/s1 |
| InChIKey | InChI | 1.03 | GIIUHKRUTUSHAB-IVZWLZJFSA-N |
