P89
Summary
| Name: | [6-methyl-5-oxidanyl-4-[(~{E})-2-oxidanylideneundecyliminomethyl]pyridin-3-yl]methyl dihydrogen phosphate |
| Formula: | C19 H31 N2 O6 P |
| Formal charge: | 0 |
| Formula weight: | 414.433 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.6 | [6-methyl-5-oxidanyl-4-[(~{E})-2-oxidanylideneundecyliminomethyl]pyridin-3-yl]methyl dihydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C19H31N2O6P/c1-3-4-5-6-7-8-9-10-17(22)12-20-13-18-16(14-27-28(24,25)26)11-21-15(2)19(18)23/h11,13,23H,3-10,12,14H2,1-2H3,(H2,24,25,26)/b20-13+ |
| InChIKey | InChI | 1.03 | NFGPSQDCIMWBHR-DEDYPNTBSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCCCCCCCCC(=O)CN=Cc1c(O)c(C)ncc1CO[P](O)(O)=O |
| SMILES | CACTVS | 3.385 | CCCCCCCCCC(=O)CN=Cc1c(O)c(C)ncc1CO[P](O)(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CCCCCCCCCC(=O)C/N=C/c1c(cnc(c1O)C)COP(=O)(O)O |
| SMILES | OpenEye OEToolkits | 2.0.6 | CCCCCCCCCC(=O)CN=Cc1c(cnc(c1O)C)COP(=O)(O)O |
