Molecule ID: 23681107

IUPAC Name: sodium;(4-amino-1-hydroxy-1-phosphonobutyl)-hydroxyphosphinate;trihydrate

Description: The molecule is a hydride that is the trihydrate of alendronate sodium It has a role as a bone density conservation agent and an EC 2.5.1.1 (dimethylallyltranstransferase) inhibitor. It is an organic sodium salt and a hydrate. It contains an alendronate(1-).

SMILES: NCCCC(O)(P(=O)([O-])O)P(=O)(O)O.O.O.O.[Na+]

SELFIES: [N][C][C][C][C][Branch1][C][O][Branch1][=Branch2][P][=Branch1][C][=O][Branch1][C][O-1][O][P][=Branch1][C][=O][Branch1][C][O][O].[O].[O].[O].[Na+1]

InChI: InChI=1S/C4H13NO7P2.Na.3H2O/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);;3*1H2/q;+1;;;/p-1

Molecular Properties:
- Polar Surface Area: 167.0 Ų
- LogP: nan