Amifostine

C₅H₁₅N₂O₃PS — CID 2141

About Amifostine

Amifostine (PubChem CID 2141) has the molecular formula C₅H₁₅N₂O₃PS and a molecular weight of 214.23 g/mol. Its IUPAC name is 2-(3-aminopropylamino)ethylsulfanylphosphonic acid.

Molecular Properties

• Compound Name: Amifostine
• PubChem CID: 2141
• Molecular Formula: C₅H₁₅N₂O₃PS
• Molecular Weight: 214.23 g/mol
• Exact Mass: 214.05
• IUPAC Name: 2-(3-aminopropylamino)ethylsulfanylphosphonic acid
• SMILES: NCCCNCCSP(=O)(O)O
• InChI: InChI=1S/C5H15N2O3PS/c6-2-1-3-7-4-5-12-11(8,9)10/h7H,1-6H2,(H2,8,9,10)
• InChIKey: JKOQGQFVAUAYPM-UHFFFAOYSA-N
• XLogP: -0.25
• TPSA: 95.58 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 12
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	214.23
LogP ≤ 5	-0.25
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Amifostine?

The IUPAC name of Amifostine (CID 2141) is 2-(3-aminopropylamino)ethylsulfanylphosphonic acid.

What is the SMILES notation for Amifostine?

The canonical SMILES for Amifostine is NCCCNCCSP(=O)(O)O.

What is the InChIKey of Amifostine?

The InChIKey is JKOQGQFVAUAYPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H15N2O3PS/c6-2-1-3-7-4-5-12-11(8,9)10/h7H,1-6H2,(H2,8,9,10).

What are the key properties of Amifostine?

Amifostine has a molecular weight of 214.23 g/mol, XLogP of -0.25, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for Amifostine is sourced from PubChem (CID 2141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 2141 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 156 — approved-drug record (CC BY-SA 4.0)

How this page is built: methodology · editorial policy & corrections.