Deferoxamine

C₂₅H₄₈N₆O₈ — CID 2973

About Deferoxamine

Deferoxamine (PubChem CID 2973) has the molecular formula C₂₅H₄₈N₆O₈ and a molecular weight of 560.69 g/mol. Its IUPAC name is N-[5-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentyl]-N'-(5-aminopentyl)-N'-hydroxybutanediamide.

Molecular Properties

• Compound Name: Deferoxamine
• PubChem CID: 2973
• Molecular Formula: C₂₅H₄₈N₆O₈
• Molecular Weight: 560.69 g/mol
• Exact Mass: 560.35
• IUPAC Name: N-[5-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentyl]-N'-(5-aminopentyl)-N'-hydroxybutanediamide
• SMILES: CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCN
• InChI: InChI=1S/C25H48N6O8/c1-21(32)29(37)18-9-3-6-16-27-22(33)12-14-25(36)31(39)20-10-4-7-17-28-23(34)11-13-24(35)30(38)19-8-2-5-15-26/h37-39H,2-20,26H2,1H3,(H,27,33)(H,28,34)
• InChIKey: UBQYURCVBFRUQT-UHFFFAOYSA-N
• XLogP: 0.92
• TPSA: 205.84 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 23
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.69
LogP ≤ 5	0.92
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Deferoxamine?

The IUPAC name of Deferoxamine (CID 2973) is N-[5-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentyl]-N'-(5-aminopentyl)-N'-hydroxybutanediamide.

What is the SMILES notation for Deferoxamine?

The canonical SMILES for Deferoxamine is CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCN.

What is the InChIKey of Deferoxamine?

The InChIKey is UBQYURCVBFRUQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H48N6O8/c1-21(32)29(37)18-9-3-6-16-27-22(33)12-14-25(36)31(39)20-10-4-7-17-28-23(34)11-13-24(35)30(38)19-8-2-5-15-26/h37-39H,2-20,26H2,1H3,(H,27,33)(H,28,34).

What are the key properties of Deferoxamine?

Deferoxamine has a molecular weight of 560.69 g/mol, XLogP of 0.92, 23 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for Deferoxamine is sourced from PubChem (CID 2973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 2973 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 792 — approved-drug record (CC BY-SA 4.0)

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