Metabolite defluorinated and gutathione conjugated form of dolutegravir (M4.2)
- Name
- defluorinated and gutathione conjugated form of dolutegravir (M4.2)
- Description
- Not Available
- Structure
Structure for defluorinated and gutathione conjugated form of dolutegravir (M4.2)
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 536.53
Monoisotopic: 536.137713118 - Chemical Formula
- C23H25FN4O8S
- InChI Key
- KLHQJEDMVDQKQF-UHFFFAOYSA-N
- InChI
- InChI=1S/C23H25FN4O8S/c1-10-2-3-36-17-8-27-7-12(19(30)20(31)18(27)22(33)28(10)17)21(32)26-6-11-4-16(13(24)5-15(11)29)37-9-14(25)23(34)35/h4-5,7,10,14,17,29,31H,2-3,6,8-9,25H2,1H3,(H,26,32)(H,34,35)
- IUPAC Name
- 2-amino-3-({2-fluoro-4-hydroxy-5-[({11-hydroxy-7-methyl-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.0^{3,8}]tetradeca-10,13-dien-13-yl}formamido)methyl]phenyl}sulfanyl)propanoic acid
- SMILES
- CC1CCOC2CN3C=C(C(=O)NCC4=CC(SCC(N)C(O)=O)=C(F)C=C4O)C(=O)C(O)=C3C(=O)N12
- Reactions
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 212.46315 predictedDeepCCS 1.0 (2019) [M+H]+ 214.85872 predictedDeepCCS 1.0 (2019) [M+Na]+ 220.77126 predictedDeepCCS 1.0 (2019) - External Links
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.453 mg/mL ALOGPS logP 0.24 ALOGPS logP -2.3 Chemaxon logS -3.1 ALOGPS pKa (Strongest Acidic) 1.61 Chemaxon pKa (Strongest Basic) 9.12 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 10 Chemaxon Hydrogen Donor Count 5 Chemaxon Polar Surface Area 182.73 Å2 Chemaxon Rotatable Bond Count 7 Chemaxon Refractivity 131.27 m3·mol-1 Chemaxon Polarizability 52.39 Å3 Chemaxon Number of Rings 4 Chemaxon Bioavailability 1 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon