[125I]thyroxine   

GtoPdb Ligand ID: 4627

Synonyms: [125I]-T4 | [125I]-thyroxine
   
Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 3
Hydrogen bond donors 3
Rotatable bonds 5
Topological polar surface area 92.78
Molecular weight 776.69
XLogP 3.97
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES OC(=O)C(Cc1cc(I)c(c(c1)I)Oc1cc(I)c(c(c1)I)O)N
Isomeric SMILES OC(=O)[C@H](Cc1cc(I)c(c(c1)I)Oc1cc([125I])c(c(c1)I)O)N
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/i16-2
InChI Key XUIIKFGFIJCVMT-SUXPHOQTSA-N
Classification
Compound class Synthetic organic
IUPAC Name
(2S)-2-amino-3-{4-[4-hydroxy-3-(125I)iodo-5-iodophenoxy]-3,5-diiodophenyl}propanoic acid
Synonyms
[125I]-T4 | [125I]-thyroxine
Database Links
GtoPdb PubChem SID 178101345
PubChem CID 644282
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