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Etravirine-[13C3]

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General Information
Catalog: BLP-011858
CAS: 1189671-48-4
Molecular Formula: C17[13C]3H15BrN6O
Molecular Weight: 438.25

Chemical Structure

Description	Etravirine-[13C3] is the labelled analogue of Etravirine. Etravirine is a drug used for the treatment of HIV. Etravirine is a non-nucleoside reverse transcriptase inhibitor (NNRTI). Etravirine works by reducing the amount of HIV and increasing the number of CD4 or T cells in the blood. Unlike the currently available agents in the class, resistance to other NNRTIs does not seem to confer resistance to etravirine.
Synonyms	Etravirine 13C3; R 165335-13C3; TMC 125-13C3
IUPAC Name	4-[6-amino-5-bromo-2-(4-cyanoanilino)(4,5,6-13C3)pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile
Related CAS	269055-15-4 (unlabelled)
Isomeric SMILES	CC1=CC(=CC(=C1O[13C]2=NC(=N[13C](=[13C]2Br)N)NC3=CC=C(C=C3)C#N)C)C#N
Canonical SMILES	CC1=CC(=CC(=C1OC2=NC(=NC(=C2Br)N)NC3=CC=C(C=C3)C#N)C)C#N
InChI	InChI=1S/C20H15BrN6O/c1-11-7-14(10-23)8-12(2)17(11)28-19-16(21)18(24)26-20(27-19)25-15-5-3-13(9-22)4-6-15/h3-8H,1-2H3,(H3,24,25,26,27)/i16+1,18+1,19+1
InChI Key	PYGWGZALEOIKDF-WTZVUXPESA-N
Melting Point	>245°C (dec.)
Purity	95%
Density	1.6±0.1 g/cm3
Solubility	Soluble in Chloroform, DMSO, DMF
Appearance	Off-white to Pale Beige Solid
Application	A novel labelled HIV reverse transcriptase inhibitor useful in treatment of HIV infection.
Storage	Store at -20°C