Tryparsone

C₈H₁₁AsN₂O₄ — CID 12055

About Tryparsone

Tryparsone (PubChem CID 12055) has the molecular formula C₈H₁₁AsN₂O₄ and a molecular weight of 274.11 g/mol. Its IUPAC name is [4-[(2-amino-2-oxoethyl)amino]phenyl]arsonic acid.

Molecular Properties

• Compound Name: Tryparsone
• PubChem CID: 12055
• Molecular Formula: C₈H₁₁AsN₂O₄
• Molecular Weight: 274.11 g/mol
• Exact Mass: 273.99
• IUPAC Name: [4-[(2-amino-2-oxoethyl)amino]phenyl]arsonic acid
• SMILES: NC(=O)CNc1ccc([As](=O)(O)O)cc1
• InChI: InChI=1S/C8H11AsN2O4/c10-8(12)5-11-7-3-1-6(2-4-7)9(13,14)15/h1-4,11H,5H2,(H2,10,12)(H2,13,14,15)
• InChIKey: UULSDCUWMKTMND-UHFFFAOYSA-N
• XLogP: -1.86
• TPSA: 112.65 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 15
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	274.11
LogP ≤ 5	-1.86
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Tryparsone?

The IUPAC name of Tryparsone (CID 12055) is [4-[(2-amino-2-oxoethyl)amino]phenyl]arsonic acid.

What is the SMILES notation for Tryparsone?

The canonical SMILES for Tryparsone is NC(=O)CNc1ccc([As](=O)(O)O)cc1.

What is the InChIKey of Tryparsone?

The InChIKey is UULSDCUWMKTMND-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11AsN2O4/c10-8(12)5-11-7-3-1-6(2-4-7)9(13,14)15/h1-4,11H,5H2,(H2,10,12)(H2,13,14,15).

What are the key properties of Tryparsone?

Tryparsone has a molecular weight of 274.11 g/mol, XLogP of -1.86, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for Tryparsone is sourced from PubChem (CID 12055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 12055 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 3636 — approved-drug record (CC BY-SA 4.0)

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