Molecule ID: 23666112

IUPAC Name: sodium;(2S)-2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoate

Description: The molecule is the sodium salt of L-thyroxine. It is used as replacement therapy in the treatment of hypothyroidism. It contains a L-thyroxine(1-).

SMILES: N[C@@H](Cc1cc(I)c(Oc2cc(I)c([O-])c(I)c2)c(I)c1)C(=O)O.[Na+]

SELFIES: [N][C@@H1][Branch2][Ring2][=Branch1][C][C][=C][C][Branch1][C][I][=C][Branch2][Ring1][Ring1][O][C][=C][C][Branch1][C][I][=C][Branch1][C][O-1][C][Branch1][C][I][=C][Ring1][=Branch2][C][Branch1][C][I][=C][Ring2][Ring1][C][C][=Branch1][C][=O][O].[Na+1]

InChI: InChI=1S/C15H11I4NO4.Na/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);/q;+1/p-1/t12-;/m0./s1

Molecular Properties:
- Polar Surface Area: 95.6 Ų
- LogP: nan