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Chemical structure of Febuxostat D9

GC36036

Febuxostat D9

Also known as 2-[3-cyano-4-[1,1,2,3,3,3-hexadeuterio-2-(trideuteriomethyl)propoxy]phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid

Febuxostat D9 is deuterium labeled Febuxostat, which is a selective xanthine oxidase inhibitor with a Ki of 0·6 nM

ChemicalCAS1246819-50-0MW325.43FormulaC16H7D9N2O3S
CAS number
1246819-50-0
Molecular weight
325.43
Formula
C16H7D9N2O3S
Solubility
DMSO： 1 mg/ml
InChIKey
BQSJTQLCZDPROO-KIROAFHOSA-N
Catalogue number
GC36036
Brand
GLPBIO
Computed properties PubChem CID 49849690 · XLogP 3.9 · TPSA 111 Ų · H-bond donors 1
XLogP
3.9
TPSA
111 Ų
H-bond donors
1
H-bond acceptors
6
Rotatable bonds
5
Heavy atoms
22

SMILES [2H]C([2H])([2H])C([2H])(C([2H])([2H])[2H])C([2H])([2H])OC1=C(C=C(C=C1)C2=NC(=C(S2)C(=O)O)C)C#N

Computed descriptors from PubChem (CID 49849690), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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