BH5
Summary
| Name: | hydrogen [(1R)-1-hydroxy-2-(3-pentadecyl-1H-imidazol-3-ium-1-yl)-1-phosphonoethyl]phosphonate |
| Formula: | C20 H40 N2 O7 P2 |
| Formal charge: | 0 |
| Formula weight: | 482.488 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | hydrogen [(1R)-1-hydroxy-2-(3-pentadecyl-1H-imidazol-3-ium-1-yl)-1-phosphonoethyl]phosphonate |
| OpenEye OEToolkits | 1.7.6 | oxidanyl-[(1R)-1-oxidanyl-2-(3-pentadecylimidazol-3-ium-1-yl)-1-phosphono-ethyl]phosphinate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | [O-]P(=O)(O)C(O)(P(=O)(O)O)Cn1cc[n+](c1)CCCCCCCCCCCCCCC |
| InChI | InChI | 1.03 | InChI=1S/C20H40N2O7P2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-21-16-17-22(19-21)18-20(23,30(24,25)26)31(27,28)29/h16-17,19,23H,2-15,18H2,1H3,(H3-,24,25,26,27,28,29) |
| InChIKey | InChI | 1.03 | BWBSGQBVVSKFMY-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | CCCCCCCCCCCCCCC[n+]1ccn(C[C@](O)([P](O)(O)=O)[P](O)([O-])=O)c1 |
| SMILES | CACTVS | 3.370 | CCCCCCCCCCCCCCC[n+]1ccn(C[C](O)([P](O)(O)=O)[P](O)([O-])=O)c1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CCCCCCCCCCCCCCC[n+]1ccn(c1)C[C@](O)(P(=O)(O)O)P(=O)(O)[O-] |
| SMILES | OpenEye OEToolkits | 1.7.6 | CCCCCCCCCCCCCCC[n+]1ccn(c1)CC(O)(P(=O)(O)O)P(=O)(O)[O-] |
