D thyroxine

C₁₅H₁₁I₄NO₄ — CID 8730

About D thyroxine

D thyroxine (PubChem CID 8730) has the molecular formula C₁₅H₁₁I₄NO₄ and a molecular weight of 776.87 g/mol. Its IUPAC name is (2R)-2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoic acid.

Molecular Properties

• Compound Name: D thyroxine
• PubChem CID: 8730
• Molecular Formula: C₁₅H₁₁I₄NO₄
• Molecular Weight: 776.87 g/mol
• Exact Mass: 776.69
• IUPAC Name: (2R)-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-/m1/s1
• InChIKey: XUIIKFGFIJCVMT-GFCCVEGCSA-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 D thyroxine?

The IUPAC name of D thyroxine (CID 8730) is (2R)-2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoic acid.

What is the SMILES notation for D thyroxine?

The canonical SMILES for D 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 D thyroxine?

The InChIKey is XUIIKFGFIJCVMT-GFCCVEGCSA-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-/m1/s1.

What are the key properties of D thyroxine?

D 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 D thyroxine is sourced from PubChem (CID 8730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 8730 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 846 — approved-drug record (CC BY-SA 4.0)

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