Alendronic acid

C₄H₁₃NO₇P₂ — CID 2088

About Alendronic acid

Alendronic acid (PubChem CID 2088) has the molecular formula C₄H₁₃NO₇P₂ and a molecular weight of 249.10 g/mol. Its IUPAC name is (4-amino-1-hydroxy-1-phosphonobutyl)phosphonic acid.

Molecular Properties

• Compound Name: Alendronic acid
• PubChem CID: 2088
• Molecular Formula: C₄H₁₃NO₇P₂
• Molecular Weight: 249.10 g/mol
• Exact Mass: 249.02
• IUPAC Name: (4-amino-1-hydroxy-1-phosphonobutyl)phosphonic acid
• SMILES: NCCCC(O)(P(=O)(O)O)P(=O)(O)O
• InChI: 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: OGSPWJRAVKPPFI-UHFFFAOYSA-N
• XLogP: -1.27
• TPSA: 161.31 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 14
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	249.10
LogP ≤ 5	-1.27
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Alendronic acid?

The IUPAC name of Alendronic acid (CID 2088) is (4-amino-1-hydroxy-1-phosphonobutyl)phosphonic acid.

What is the SMILES notation for Alendronic acid?

The canonical SMILES for Alendronic acid is NCCCC(O)(P(=O)(O)O)P(=O)(O)O.

What is the InChIKey of Alendronic acid?

The InChIKey is OGSPWJRAVKPPFI-UHFFFAOYSA-N. The full InChI is 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).

What are the key properties of Alendronic acid?

Alendronic acid has a molecular weight of 249.10 g/mol, XLogP of -1.27, 5 rotatable bonds, 6 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for Alendronic acid is sourced from PubChem (CID 2088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 2088 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 112 — approved-drug record (CC BY-SA 4.0)

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