| Synonyms |
Darunavir D9 |
| IUPAC Name |
[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-[1,1,2,3,3,3-hexadeuterio-2-(trideuteriomethyl)propyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate |
| Molecular Weight |
556.72 |
| Molecular Formula |
C27H28D9N3O7S |
| Canonical SMILES |
CC(C)CN(CC(C(CC1=CC=CC=C1)NC(=O)OC2COC3C2CCO3)O)S(=O)(=O)C4=CC=C(C=C4)N |
| InChI |
InChI=1S/C27H37N3O7S/c1-18(2)15-30(38(33,34)21-10-8-20(28)9-11-21)16-24(31)23(14-19-6-4-3-5-7-19)29-27(32)37-25-17-36-26-22(25)12-13-35-26/h3-11,18,22-26,31H,12-17,28H2,1-2H3,(H,29,32)/t22-,23-,24+,25-,26+/m0/s1/i1D3,2D3,15D2,18D |
| InChIKey |
CJBJHOAVZSMMDJ-SYUAEXFJSA-N |
| Melting Point |
74-76°C |
| Purity |
95% by HPLC; 95% atom D |
| Solubility |
Soluble in Chloroform, Methanol |
| Appearance |
Off-White to Plae Yellow Solid |
| Storage |
Store at -20°C |
| Complexity |
853 |
| Exact Mass |
556.29171241 |
| In Vitro |
Stable heavy isotopes of hydrogen, carbon, and other elements have been incorporated into drug molecules, largely as tracers for quantitation during the drug development process. Deuteration has gained attention because of its potential to affect the pharmacokinetic and Metabolic profiles of drugs. |
| PSA |
148.80000 |
| Target |
HIV; HIV Protease |
| XLogP3-AA |
2.9 |
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