Metabolite N-Desmethylritonavir
- Name
- N-Desmethylritonavir
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 706.918
Monoisotopic: 706.297109992 - Chemical Formula
- C36H46N6O5S2
- InChI Key
- SQANVQYLDPEULW-QJANCWQKSA-N
- InChI
- InChI=1S/C36H46N6O5S2/c1-23(2)32(42-35(45)38-18-28-21-48-34(40-28)24(3)4)33(44)39-27(15-25-11-7-5-8-12-25)17-31(43)30(16-26-13-9-6-10-14-26)41-36(46)47-20-29-19-37-22-49-29/h5-14,19,21-24,27,30-32,43H,15-18,20H2,1-4H3,(H,39,44)(H,41,46)(H2,38,42,45)/t27-,30-,31-,32-/m0/s1
- IUPAC Name
- (2S)-N-[(2S,4S,5S)-4-hydroxy-5-({hydroxy[(1,3-thiazol-5-yl)methoxy]methylidene}amino)-1,6-diphenylhexan-2-yl]-3-methyl-2-[({[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}-C-hydroxycarbonimidoyl)amino]butanimidic acid
- SMILES
- CC(C)[C@H](NC(O)=NCC1=CSC(=N1)C(C)C)C(O)=N[C@H](C[C@H](O)[C@H](CC1=CC=CC=C1)N=C(O)OCC1=CN=CS1)CC1=CC=CC=C1
- Reactions
- Ritonavir N-Desmethylritonavir
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 258.4191289 predictedDarkChem Lite v0.1.0 [M-H]- 248.41731 predictedDeepCCS 1.0 (2019) [M+H]+ 258.1074289 predictedDarkChem Lite v0.1.0 [M+H]+ 250.2422 predictedDeepCCS 1.0 (2019) [M+Na]+ 258.8646289 predictedDarkChem Lite v0.1.0 [M+Na]+ 255.87672 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0060896
- ChemSpider
- 23190244
- ChEMBL
- CHEMBL317192
- ZINC
- ZINC000026824305
- Predicted Properties
Property Value Source Water Solubility 0.00314 mg/mL ALOGPS logP 4.49 ALOGPS logP 5.51 Chemaxon logS -5.4 ALOGPS pKa (Strongest Acidic) 2.49 Chemaxon pKa (Strongest Basic) 6.7 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 11 Chemaxon Hydrogen Donor Count 5 Chemaxon Polar Surface Area 165.04 Å2 Chemaxon Rotatable Bond Count 18 Chemaxon Refractivity 191.53 m3·mol-1 Chemaxon Polarizability 76.11 Å3 Chemaxon Number of Rings 4 Chemaxon Bioavailability 0 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon