Liothyronine

C₁₅H₁₂I₃NO₄ — CID 5920

About Liothyronine

Liothyronine (PubChem CID 5920) has the molecular formula C₁₅H₁₂I₃NO₄ and a molecular weight of 650.98 g/mol. Its IUPAC name is (2S)-2-amino-3-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]propanoic acid.

Molecular Properties

• Compound Name: Liothyronine
• PubChem CID: 5920
• Molecular Formula: C₁₅H₁₂I₃NO₄
• Molecular Weight: 650.98 g/mol
• Exact Mass: 650.79
• IUPAC Name: (2S)-2-amino-3-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]propanoic acid
• SMILES: N[C@@H](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)O
• InChI: InChI=1S/C15H12I3NO4/c16-9-6-8(1-2-13(9)20)23-14-10(17)3-7(4-11(14)18)5-12(19)15(21)22/h1-4,6,12,20H,5,19H2,(H,21,22)/t12-/m0/s1
• InChIKey: AUYYCJSJGJYCDS-LBPRGKRZSA-N
• XLogP: 3.95
• TPSA: 92.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	650.98
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Liothyronine?

The IUPAC name of Liothyronine (CID 5920) is (2S)-2-amino-3-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]propanoic acid.

What is the SMILES notation for Liothyronine?

The canonical SMILES for Liothyronine is N[C@@H](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)O.

What is the InChIKey of Liothyronine?

The InChIKey is AUYYCJSJGJYCDS-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H12I3NO4/c16-9-6-8(1-2-13(9)20)23-14-10(17)3-7(4-11(14)18)5-12(19)15(21)22/h1-4,6,12,20H,5,19H2,(H,21,22)/t12-/m0/s1.

What are the key properties of Liothyronine?

Liothyronine has a molecular weight of 650.98 g/mol, XLogP of 3.95, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for Liothyronine is sourced from PubChem (CID 5920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 5920 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 1585 — approved-drug record (CC BY-SA 4.0)

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