A1BGC
Summary
| Name: | {5-hydroxy-6-methyl-4-[(E)-{[(pyridin-2-yl)methyl]imino}methyl]pyridin-3-yl}methyl dihydrogen phosphate |
| Formula: | C14 H16 N3 O5 P |
| Formal charge: | 0 |
| Formula weight: | 337.268 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | {5-hydroxy-6-methyl-4-[(E)-{[(pyridin-2-yl)methyl]imino}methyl]pyridin-3-yl}methyl dihydrogen phosphate |
| OpenEye OEToolkits | 3.1.0.0 | [6-methyl-5-oxidanyl-4-[(~{E})-pyridin-2-ylmethyliminomethyl]pyridin-3-yl]methyl dihydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | Oc1c(/C=N/Cc2ccccn2)c(cnc1C)COP(=O)(O)O |
| InChI | InChI | 1.06 | InChI=1S/C14H16N3O5P/c1-10-14(18)13(8-15-7-12-4-2-3-5-16-12)11(6-17-10)9-22-23(19,20)21/h2-6,8,18H,7,9H2,1H3,(H2,19,20,21)/b15-8+ |
| InChIKey | InChI | 1.06 | DLZFMIJJITXVAE-OVCLIPMQSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cc1ncc(CO[P](O)(O)=O)c(C=NCc2ccccn2)c1O |
| SMILES | CACTVS | 3.385 | Cc1ncc(CO[P](O)(O)=O)c(C=NCc2ccccn2)c1O |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | Cc1c(c(c(cn1)COP(=O)(O)O)/C=N/Cc2ccccn2)O |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | Cc1c(c(c(cn1)COP(=O)(O)O)C=NCc2ccccn2)O |
