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Summary
| Name: | {5-hydroxy-6-methyl-4-[(E)-{[2-(phosphonooxy)ethyl]imino}methyl]pyridin-3-yl}methyl dihydrogen phosphate |
| Formula: | C10 H16 N2 O9 P2 |
| Formal charge: | 0 |
| Formula weight: | 370.19 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | {5-hydroxy-6-methyl-4-[(E)-{[2-(phosphonooxy)ethyl]imino}methyl]pyridin-3-yl}methyl dihydrogen phosphate |
| OpenEye OEToolkits | 1.7.0 | [5-hydroxy-6-methyl-4-[(E)-2-phosphonooxyethyliminomethyl]pyridin-3-yl]methyl dihydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=P(O)(O)OCc1cnc(c(O)c1/C=N/CCOP(=O)(O)O)C |
| SMILES_CANONICAL | CACTVS | 3.370 | Cc1ncc(CO[P](O)(O)=O)c(C=NCCO[P](O)(O)=O)c1O |
| SMILES | CACTVS | 3.370 | Cc1ncc(CO[P](O)(O)=O)c(C=NCCO[P](O)(O)=O)c1O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | Cc1c(c(c(cn1)COP(=O)(O)O)/C=N/CCOP(=O)(O)O)O |
| SMILES | OpenEye OEToolkits | 1.7.0 | Cc1c(c(c(cn1)COP(=O)(O)O)C=NCCOP(=O)(O)O)O |
| InChI | InChI | 1.03 | InChI=1S/C10H16N2O9P2/c1-7-10(13)9(5-11-2-3-20-22(14,15)16)8(4-12-7)6-21-23(17,18)19/h4-5,13H,2-3,6H2,1H3,(H2,14,15,16)(H2,17,18,19)/b11-5+ |
| InChIKey | InChI | 1.03 | AKRAFIXJWODRLT-VZUCSPMQSA-N |
