Pamidronic acid

C₃H₁₁NO₇P₂ — CID 4674

About Pamidronic acid

Pamidronic acid (PubChem CID 4674) has the molecular formula C₃H₁₁NO₇P₂ and a molecular weight of 235.07 g/mol. Its IUPAC name is (3-amino-1-hydroxy-1-phosphonopropyl)phosphonic acid.

Molecular Properties

• Compound Name: Pamidronic acid
• PubChem CID: 4674
• Molecular Formula: C₃H₁₁NO₇P₂
• Molecular Weight: 235.07 g/mol
• Exact Mass: 235.00
• IUPAC Name: (3-amino-1-hydroxy-1-phosphonopropyl)phosphonic acid
• SMILES: NCCC(O)(P(=O)(O)O)P(=O)(O)O
• InChI: InChI=1S/C3H11NO7P2/c4-2-1-3(5,12(6,7)8)13(9,10)11/h5H,1-2,4H2,(H2,6,7,8)(H2,9,10,11)
• InChIKey: WRUUGTRCQOWXEG-UHFFFAOYSA-N
• XLogP: -1.66
• TPSA: 161.31 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 13
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	235.07
LogP ≤ 5	-1.66
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 Pamidronic acid?

The IUPAC name of Pamidronic acid (CID 4674) is (3-amino-1-hydroxy-1-phosphonopropyl)phosphonic acid.

What is the SMILES notation for Pamidronic acid?

The canonical SMILES for Pamidronic acid is NCCC(O)(P(=O)(O)O)P(=O)(O)O.

What is the InChIKey of Pamidronic acid?

The InChIKey is WRUUGTRCQOWXEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H11NO7P2/c4-2-1-3(5,12(6,7)8)13(9,10)11/h5H,1-2,4H2,(H2,6,7,8)(H2,9,10,11).

What are the key properties of Pamidronic acid?

Pamidronic acid has a molecular weight of 235.07 g/mol, XLogP of -1.66, 4 rotatable bonds, 6 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for Pamidronic acid is sourced from PubChem (CID 4674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 4674 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 2048 — approved-drug record (CC BY-SA 4.0)

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