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Application Area
Metabolic Research
Metabolic Research

Stable isotope labeling allows researchers to study metabolic pathways in vivo in a safe manner.

Environmental
Environmental

Stable isotope-labeled compounds are used as environmental pollutant standards for the detection of air, water, soil, sediment and food.

Clinical diagnostic
Clinical diagnostic

In addition to treating various diseases, isotopes are used for imaging, diagnosis, and newborn screening.

Organic Chemistry
Organic Chemistry

Small molecule compounds labeled with stable isotopes can be used as chemical reference for chemical identification, qualitative, quantitative, detection, etc. Various types of NMR solvents can be used to study the structure, reaction mechanism and reaction kinetics of compounds.

Metabolic Research
Metabolic Research

Stable isotope labeling allows researchers to study metabolic pathways in vivo in a safe manner.

Environmental
Environmental

Stable isotope-labeled compounds are used as environmental pollutant standards for the detection of air, water, soil, sediment and food.

Doravirine-[13C,d3]

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General Information
Catalog: BLP-015027
Molecular Formula: C16[13C]H8D3ClF3N5O3
Molecular Weight: 429.76
Chemical Structure
Doravirine-[13C,d3]
Description Labelled Doravirine. Doravirine is a non-nucleoside reverse transcriptase inhibitor under development of Merck & Co. IC 50 value is 12 nM against the wild type, 21nM against K103N, 31 nM against Y181C, 33nM against K103N/Y181C mutant viruses in vitro.
Synonyms Doravirine 13CD3; 3-Chloro-5-[[1-[(4,5-dihydro-4-(methyl-13C-d3)-5-oxo-1H-1,2,4-triazol-3-yl)methyl]-1,2-dihydro-2-oxo-4-(trifluoromethyl)-3-pyridinyl]oxy]benzonitrile; 3-Chloro-5-[1-[(4-(methyl-13C-d3-5-oxo-1H-1,2,4-triazol-3-yl)methyl]-2-oxo-4-(trifluoromethyl)pyridin-3-yl]oxybenzonitrile; Doravirine-13C,d3; MK 1439-13C,d3; Pifeltro-13C,d3
IUPAC Name 3-chloro-5-((1-((4-(methyl-13C-d3)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl)-2-oxo-4-(trifluoromethyl)-1,2-dihydropyridin-3-yl)oxy)benzonitrile
Related CAS 1338225-97-0 (unlabelled)
Canonical SMILES N#CC1=CC(OC2=C(C(F)(F)F)C=CN(CC(N3[13C]([2H])([2H])[2H])=NNC3=O)C2=O)=CC(Cl)=C1
InChI InChI=1S/C17H11ClF3N5O3/c1-25-13(23-24-16(25)28)8-26-3-2-12(17(19,20)21)14(15(26)27)29-11-5-9(7-22)4-10(18)6-11/h2-6H,8H2,1H3,(H,24,28)/i1+1D3
InChI Key ZIAOVIPSKUPPQW-KQORAOOSSA-N
Purity >95%
Storage Store at 2-8 °C
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