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Application Area
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.

Atazanavir-d18

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General Information
Catalog: BLP-003352
CAS: 1092540-52-7
Molecular Formula: C38H34D18N6O7
Molecular Weight: 722.97
Chemical Structure
Atazanavir-d18
Description Labelled Atazanavir. Atazanavir is a novel and potent azapeptide protease inhibitor that specifically inhibits the human immunodeficiency virus type 1 (HIV-1) protease enzyme with inhibition constant Ki of 66 nmol/L and also inhibits the viral replication of HIV-1 with 50% effective concentration EC50 ranging from 2.6 to 5.3 nmol/L. Atazanavir binds to HIV-1 protease preventing the cleavage of gag and gag-pol polyproteins, which results in the formation of immature virions in HIV-1-infected cells. Atazanavir has a different C-2 symmetric chemical structure and a generally greater antiretroviral potency in various HIV strains compared to other protease inhibitors, including indinavir, nelfinavir, ritonavir, saquinavir and amprenavir.
Synonyms 1092540-52-7;Atazanavir-d18;Deuterated Atazanivir-D3-3;Methyl N-[(2S)-4,4,4-trideuterio-1-[[(2S,3S)-3-hydroxy-1-phenyl-4-[(4-pyridin-2-ylphenyl)methyl-[[(2S)-4,4,4-trideuterio-2-(methoxycarbonylamino)-3,3-bis(trideuteriomethyl)butanoyl]amino]amino]butan-2-yl]amino]-1-oxo-3,3-bis(trideuteriomethyl)butan-2-yl]carbamate;Atazanavir (D18);SCHEMBL1079811;DTXSID10648856;HY-17367S1;(3S,8S,9S,12S)-3,12-Bis[1,1-di(methyl-d3)ethyl-2,2,2-d3]-8-hydroxy-4,11-dioxo-9-(phenylmethyl)-6-[[4-(2-pyridinyl)phenyl]methyl]-2,5,6,10,13-pentaazatetradecanedioic Acid 1,14-Dimethyl Ester;DA-72702;CS-0020040;A936165;Atazanavir-d18; 2,5,6,10,13-Pentaazatetradecanedioic acid, 3,12-bis[1,1-di(methyl-d3)ethyl-2,2,2-d3]-8-hydroxy-4,11-dioxo-9-(phenylmethyl)-6-[[4-(2-pyridinyl)phenyl]methyl]-, 1,14-dimethyl ester, (3S,8S,9S,12S)-; Atazanavir-d18; Atazanavir D18 (di-tert-butyl D8);Methyl ((5S,10S,11S,14S)-11-benzyl-10-hydroxy-15,15-bis(methyl-d3)-5-(2-(methyl-d3)propan-2-yl-1,1,1,3,3,3-d6)-3,6,13-trioxo-8-(4-(pyridin-2-yl)benzyl)-2-oxa-4,7,8,12-tetraazahexadecan-14-yl-16,16,16-d3)carbamate;Methyl [(5S,10S,11S,14S)-11-benzyl-10-hydroxy-15,15-bis[(~2~H_3_)methyl]-5-[2-(~2~H_3_)methyl(~2~H_6_)propan-2-yl]-3,6,13-trioxo-8-{[4-(pyridin-2-yl)phenyl]methyl}(16,16,16-~2~H_3_)-2-oxa-4,7,8,12-tetraazahexadecan-14-yl]carbamate;
IUPAC Name methyl N-[(2S)-4,4,4-trideuterio-1-[[(2S,3S)-3-hydroxy-1-phenyl-4-[(4-pyridin-2-ylphenyl)methyl-[[(2S)-4,4,4-trideuterio-2-(methoxycarbonylamino)-3,3-bis(trideuteriomethyl)butanoyl]amino]amino]butan-2-yl]amino]-1-oxo-3,3-bis(trideuteriomethyl)butan-2-yl]carbamate
Related CAS 198904-31-3 (unlabelled)
Canonical SMILES COC(N[C@@H](C(C([2H])([2H])[2H])(C([2H])([2H])[2H])C([2H])([2H])[2H])C(N[C@@H](CC1=CC=CC=C1)[C@@H](O)CN(NC([C@H](C(C([2H])([2H])[2H])(C([2H])([2H])[2H])C([2H])([2H])[2H])NC(OC)=O)=O)CC2=CC=C(C3=CC=CC=N3)C=C2)=O)=O
InChI InChI=1S/C38H52N6O7/c1-37(2,3)31(41-35(48)50-7)33(46)40-29(22-25-14-10-9-11-15-25)30(45)24-44(43-34(47)32(38(4,5)6)42-36(49)51-8)23-26-17-19-27(20-18-26)28-16-12-13-21-39-28/h9-21,29-32,45H,22-24H2,1-8H3,(H,40,46)(H,41,48)(H,42,49)(H,43,47)/t29-,30-,31+,32+/m0/s1/i1D3,2D3,3D3,4D3,5D3,6D3
InChI Key AXRYRYVKAWYZBR-AAPVVJSESA-N
Purity > 98%
Storage Please store the product under the recommended conditions in the Certificate of Analysis.
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