| Synonyms |
Nelfinavir D3; Viracept-d3; (3S-(2(2S*,3S*),3alpha,4abeta,8abeta))-N-(1,1-Dimethylethyl)decahydro-2-(2-hydroxy-3-((3-hydroxy-2-methylbenzoyl)amino)-4-(phenylthio)butyl)-3-isoquinolinecarboxamide-d3 |
| IUPAC Name |
(3S,4aS,8aS)-N-tert-butyl-2-[(2R,3R)-2-hydroxy-3-[[3-hydroxy-2-(trideuteriomethyl)benzoyl]amino]-4-phenylsulfanylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide |
| Molecular Weight |
570.80 |
| Molecular Formula |
C32H42D3N3O4S |
| Canonical SMILES |
CC1=C(C=CC=C1O)C(=O)NC(CSC2=CC=CC=C2)C(CN3CC4CCCCC4CC3C(=O)NC(C)(C)C)O |
| InChI |
InChI=1S/C32H45N3O4S/c1-21-25(15-10-16-28(21)36)30(38)33-26(20-40-24-13-6-5-7-14-24)29(37)19-35-18-23-12-9-8-11-22(23)17-27(35)31(39)34-32(2,3)4/h5-7,10,13-16,22-23,26-27,29,36-37H,8-9,11-12,17-20H2,1-4H3,(H,33,38)(H,34,39)/t22-,23+,26-,27-,29+/m0/s1/i1D3 |
| InChIKey |
QAGYKUNXZHXKMR-VWGNXJLPSA-N |
| Boiling Point |
786.8±60.0 °C at 760 mmHg |
| Melting Point |
187-190°C |
| Flash Point |
429.7±32.9 °C |
| Purity |
≥96%; ≥98% atom D |
| Density |
1.2±0.1 g/cm3 |
| Solubility |
Slightly soluble in DMSO, Methanol |
| Appearance |
White to Off-white Solid |
| Storage |
Store at-20°C under inert atmosphere |
| Complexity |
830 |
| Exact Mass |
567.313049 |
| Index Of Refraction |
1.619 |
| 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. |
| Target |
HIV Protease; HIV |
| Vapor Pressure |
0.0±2.9 mmHg at 25°C |
| XLogP3-AA |
5.7 |
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