HEN
Summary
| Name: | 2-[(3-HYDROXY-2-METHYL-5-PHOSPHONOOXYMETHYL-PYRIDIN-4-YLMETHYL)-IMINO]-5-PHOSPHONO-PENT-3-ENOIC ACID |
| Formula: | C13 H18 N2 O10 P2 |
| Formal charge: | 0 |
| Formula weight: | 424.237 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (2E,3E)-2-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)imino]-5-phosphonopent-3-enoic acid |
| OpenEye OEToolkits | 1.5.0 | (E,2E)-2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)pyridin-4-yl]methylimino]-5-phosphono-pent-3-enoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=P(O)(O)C/C=C/C(=N\Cc1c(cnc(c1O)C)COP(=O)(O)O)C(=O)O |
| SMILES_CANONICAL | CACTVS | 3.341 | Cc1ncc(CO[P](O)(O)=O)c(CN=C(\C=C\C[P](O)(O)=O)C(O)=O)c1O |
| SMILES | CACTVS | 3.341 | Cc1ncc(CO[P](O)(O)=O)c(CN=C(C=CC[P](O)(O)=O)C(O)=O)c1O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | Cc1c(c(c(cn1)COP(=O)(O)O)C/N=C(\C=C\CP(=O)(O)O)/C(=O)O)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | Cc1c(c(c(cn1)COP(=O)(O)O)CN=C(C=CCP(=O)(O)O)C(=O)O)O |
| InChI | InChI | 1.03 | InChI=1S/C13H18N2O10P2/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/h2-3,5,16H,4,6-7H2,1H3,(H,17,18)(H2,19,20,21)(H2,22,23,24)/b3-2+,15-11+ |
| InChIKey | InChI | 1.03 | VKWJKURKEYQKKW-ZCOJICPHSA-N |
