Summary
| Name: | 2-[(3-HYDROXY-2-METHYL-5-PHOSPHONOOXYMETHYL-PYRIDIN-4-YLMETHYL)-AMINO]-2-METHYL-SUCCINIC ACID |
| Synonyms: | N-PYRIDOXYL-2-METHYLASPARTIC ACID-5-MONOPHOSPHATE |
| Formula: | C13 H19 N2 O9 P |
| Formal charge: | 0 |
| Formula weight: | 378.272 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | N-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)-2-methyl-L-aspartic acid |
| OpenEye OEToolkits | 1.5.0 | (2S)-2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)pyridin-4-yl]methylamino]-2-methyl-butanedioic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(O)C(NCc1c(cnc(c1O)C)COP(=O)(O)O)(C)CC(=O)O |
| InChI | InChI | 1.02b | InChI=1/C13H19N2O9P/c1-7-11(18)9(8(4-14-7)6-24-25(21,22)23)5-15-13(2,12(19)20)3-10(16)17/h4,15,18H,3,5-6H2,1-2H3,(H,16,17)(H,19,20)(H2,21,22,23)/t13-/m0/s1/f/h16,19,21-22H |
| InChIKey | InChI | 1.02b | ZFKRUCNEKPIDBK-LDTOWYNPDC |
| SMILES_CANONICAL | CACTVS | 3.341 | Cc1ncc(CO[P](O)(O)=O)c(CN[C@@](C)(CC(O)=O)C(O)=O)c1O |
| SMILES | CACTVS | 3.341 | Cc1ncc(CO[P](O)(O)=O)c(CN[C](C)(CC(O)=O)C(O)=O)c1O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | Cc1c(c(c(cn1)COP(=O)(O)O)CN[C@@](C)(CC(=O)O)C(=O)O)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | Cc1c(c(c(cn1)COP(=O)(O)O)CNC(C)(CC(=O)O)C(=O)O)O |
