HEY
Summary
| Name: | (2E)-2-[({3-HYDROXY-2-METHYL-5-[(PHOSPHONOOXY)METHYL]PYRIDIN-4-YL}METHYL)AMINO]-5-PHOSPHONOPENT-2-ENOIC ACID |
| Formula: | C13 H20 N2 O10 P2 |
| Formal charge: | 0 |
| Formula weight: | 426.253 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (2E)-2-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]-5-phosphonopent-2-enoic acid |
| OpenEye OEToolkits | 1.5.0 | (E)-2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)pyridin-4-yl]methylamino]-5-phosphono-pent-2-enoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=P(O)(O)CC/C=C(\C(=O)O)NCc1c(cnc(c1O)C)COP(=O)(O)O |
| SMILES_CANONICAL | CACTVS | 3.341 | Cc1ncc(CO[P](O)(O)=O)c(CN\C(=C\CC[P](O)(O)=O)C(O)=O)c1O |
| SMILES | CACTVS | 3.341 | Cc1ncc(CO[P](O)(O)=O)c(CNC(=CCC[P](O)(O)=O)C(O)=O)c1O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | Cc1c(c(c(cn1)COP(=O)(O)O)CN/C(=C/CCP(=O)(O)O)/C(=O)O)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | Cc1c(c(c(cn1)COP(=O)(O)O)CNC(=CCCP(=O)(O)O)C(=O)O)O |
| InChI | InChI | 1.03 | InChI=1S/C13H20N2O10P2/c1-8-12(16)10(9(5-14-8)7-25-27(22,23)24)6-15-11(13(17)18)3-2-4-26(19,20)21/h3,5,15-16H,2,4,6-7H2,1H3,(H,17,18)(H2,19,20,21)(H2,22,23,24)/b11-3+ |
| InChIKey | InChI | 1.03 | TVSPSLFYIKMGSC-QDEBKDIKSA-N |
