N5F
Summary
| Name: | (2S)-2-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]hexanedioic acid |
| Formula: | C14 H21 N2 O9 P |
| Formal charge: | 0 |
| Formula weight: | 392.298 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (2S)-2-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]hexanedioic acid |
| OpenEye OEToolkits | 1.5.0 | (2S)-2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)pyridin-4-yl]methylamino]hexanedioic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(O)C(NCc1c(cnc(c1O)C)COP(=O)(O)O)CCCC(=O)O |
| SMILES_CANONICAL | CACTVS | 3.341 | Cc1ncc(CO[P](O)(O)=O)c(CN[C@@H](CCCC(O)=O)C(O)=O)c1O |
| SMILES | CACTVS | 3.341 | Cc1ncc(CO[P](O)(O)=O)c(CN[CH](CCCC(O)=O)C(O)=O)c1O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | Cc1c(c(c(cn1)COP(=O)(O)O)CN[C@@H](CCCC(=O)O)C(=O)O)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | Cc1c(c(c(cn1)COP(=O)(O)O)CNC(CCCC(=O)O)C(=O)O)O |
| InChI | InChI | 1.03 | InChI=1S/C14H21N2O9P/c1-8-13(19)10(9(5-15-8)7-25-26(22,23)24)6-16-11(14(20)21)3-2-4-12(17)18/h5,11,16,19H,2-4,6-7H2,1H3,(H,17,18)(H,20,21)(H2,22,23,24)/t11-/m0/s1 |
| InChIKey | InChI | 1.03 | VAICOQQXLDOKQG-NSHDSACASA-N |
