212
Summary
| Name: | ALENDRONATE |
| Synonyms: | (4-AMINO-1-HYDROXY-1-PHOSPHONO-BUTYL)PHOSPHONIC ACID |
| Formula: | C4 H13 N O7 P2 |
| Formal charge: | 0 |
| Formula weight: | 249.096 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (4-amino-1-hydroxybutane-1,1-diyl)bis(phosphonic acid) |
| OpenEye OEToolkits | 1.5.0 | (4-amino-1-hydroxy-1-phosphono-butyl)phosphonic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=P(O)(O)C(O)(CCCN)P(=O)(O)O |
| SMILES_CANONICAL | CACTVS | 3.341 | NCCCC(O)([P](O)(O)=O)[P](O)(O)=O |
| SMILES | CACTVS | 3.341 | NCCCC(O)([P](O)(O)=O)[P](O)(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | C(CC(O)(P(=O)(O)O)P(=O)(O)O)CN |
| SMILES | OpenEye OEToolkits | 1.5.0 | C(CC(O)(P(=O)(O)O)P(=O)(O)O)CN |
| InChI | InChI | 1.03 | InChI=1S/C4H13NO7P2/c5-3-1-2-4(6,13(7,8)9)14(10,11)12/h6H,1-3,5H2,(H2,7,8,9)(H2,10,11,12) |
| InChIKey | InChI | 1.03 | OGSPWJRAVKPPFI-UHFFFAOYSA-N |
