N-Bromoacetyl-3,3',5-triiodothyronine

HCID 122086CAS 76970-94-0
Substructure searchFind similar structures

Basic information

Standard SMILES
O=C(CBr)N[C@@H](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)O
InChIKey
AGUVIBCJWRFUTQ-ZDUSSCGKSA-N
Molecular formula
C17H13BrI3NO5
Average molar mass
771.9 g/mol
Monoisotopic mass
770.71112862

Overview

RN given refers to (L)-isomer

Names & identifiers

Preferred name
N-Bromoacetyl-3,3',5-triiodothyronine
IUPAC
(2S)-2-[(2-bromoacetyl)amino]-3-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]propanoic acid
English name
N-bromoacetyl-3,3',5-triiodothyronine
Molecular weight
0

Names & synonyms

76970-94-0Brac(125I)T3N-Bromoacetyl-T3N-bromoacetyl-3,3',5-triiodothyronineRefChem:163005L-Tyrosine, N-(bromoacetyl)-O-(4-hydroxy-3-iodophenyl)-3,5-diiodo-N-Bromoacetyl-3,3',5-triiodo-L-thyronine(2S)-2-[(2-bromoacetyl)amino]-3-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]propanoic acidN-Bromoacetyl-(125I)T3SCHEMBL6515348CHEMBL2074819DTXSID90998245
Show more names
AGUVIBCJWRFUTQ-ZDUSSCGKSA-NN-(2-Bromo-1-hydroxyethylidene)-O-(4-hydroxy-3-iodophenyl)-3,5-diiodo-L-tyrosineN-(2-Bromo-1-hydroxyethylidene)-O-(4-hydroxy-3-iodophenyl)-3,5-diiodotyrosine

Database identifiers

CAS
76970-94-0
PubChem CID
122086
DTXSID
DTXSID90998245
ChEMBL
CHEMBL2074819
Nikkaji
J366.111C

Properties

Computed structural properties

XLogP
5
Topological polar surface area
95.9 Ų
Hydrogen bond donors
3
Hydrogen bond acceptors
5
Rotatable bonds
7
Heavy atoms
27

Related reactions

1 records
New reaction record

Linked notes

Loading…