Thyroxine

C₁₅H₁₁I₄NO₄ — CID 5819

About Thyroxine

Thyroxine (PubChem CID 5819) has the molecular formula C₁₅H₁₁I₄NO₄ and a molecular weight of 776.87 g/mol. Its IUPAC name is (2S)-2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoic acid.

Molecular Properties

• Compound Name: Thyroxine
• PubChem CID: 5819
• Molecular Formula: C₁₅H₁₁I₄NO₄
• Molecular Weight: 776.87 g/mol
• Exact Mass: 776.69
• IUPAC Name: (2S)-2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoic acid
• SMILES: N[C@@H](Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)O
• InChI: InChI=1S/C15H11I4NO4/c16-8-4-7(5-9(17)13(8)21)24-14-10(18)1-6(2-11(14)19)3-12(20)15(22)23/h1-2,4-5,12,21H,3,20H2,(H,22,23)/t12-/m0/s1
• InChIKey: XUIIKFGFIJCVMT-LBPRGKRZSA-N
• XLogP: 4.56
• TPSA: 92.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	776.87
LogP ≤ 5	4.56
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 Thyroxine?

The IUPAC name of Thyroxine (CID 5819) is (2S)-2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoic acid.

What is the SMILES notation for Thyroxine?

The canonical SMILES for Thyroxine is N[C@@H](Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)O.

What is the InChIKey of Thyroxine?

The InChIKey is XUIIKFGFIJCVMT-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H11I4NO4/c16-8-4-7(5-9(17)13(8)21)24-14-10(18)1-6(2-11(14)19)3-12(20)15(22)23/h1-2,4-5,12,21H,3,20H2,(H,22,23)/t12-/m0/s1.

What are the key properties of Thyroxine?

Thyroxine has a molecular weight of 776.87 g/mol, XLogP of 4.56, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for Thyroxine is sourced from PubChem (CID 5819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 5819 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 2646 — approved-drug record (CC BY-SA 4.0)

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