BFQ
Summary
| Name: | IBANDRONATE |
| Synonyms: | [1-HYDROXY-3-(METHYL-PENTYL-AMINO)-1-PHOSPHONO-PROPYL]-PHOSPHONIC ACID |
| Formula: | C9 H23 N O7 P2 |
| Formal charge: | 0 |
| Formula weight: | 319.229 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | {1-hydroxy-3-[methyl(pentyl)amino]propane-1,1-diyl}bis(phosphonic acid) |
| OpenEye OEToolkits | 1.5.0 | [1-hydroxy-3-(methyl-pentyl-amino)-1-phosphono-propyl]phosphonic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=P(O)(O)C(O)(CCN(CCCCC)C)P(=O)(O)O |
| SMILES_CANONICAL | CACTVS | 3.341 | CCCCCN(C)CCC(O)([P](O)(O)=O)[P](O)(O)=O |
| SMILES | CACTVS | 3.341 | CCCCCN(C)CCC(O)([P](O)(O)=O)[P](O)(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CCCCC[N@](C)CCC(O)(P(=O)(O)O)P(=O)(O)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | CCCCCN(C)CCC(O)(P(=O)(O)O)P(=O)(O)O |
| InChI | InChI | 1.03 | InChI=1S/C9H23NO7P2/c1-3-4-5-7-10(2)8-6-9(11,18(12,13)14)19(15,16)17/h11H,3-8H2,1-2H3,(H2,12,13,14)(H2,15,16,17) |
| InChIKey | InChI | 1.03 | MPBVHIBUJCELCL-UHFFFAOYSA-N |
