Metabolite ether glucuronide dolutegravir (M2)
- Name
- ether glucuronide dolutegravir (M2)
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 595.509
Monoisotopic: 595.161365027 - Chemical Formula
- C26H27F2N3O11
- InChI Key
- RSWVIGYRNQZNSD-UHFFFAOYSA-N
- InChI
- InChI=1S/C26H27F2N3O11/c1-10-4-5-40-15-9-30-8-13(23(36)29-7-11-2-3-12(27)6-14(11)28)17(32)21(16(30)24(37)31(10)15)41-26-20(35)18(33)19(34)22(42-26)25(38)39/h2-3,6,8,10,15,18-20,22,26,33-35H,4-5,7,9H2,1H3,(H,29,36)(H,38,39)
- IUPAC Name
- 6-[(13-{[(2,4-difluorophenyl)methyl]carbamoyl}-7-methyl-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.0^{3,8}]tetradeca-10,13-dien-11-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
- SMILES
- CC1CCOC2CN3C=C(C(=O)NCC4=CC=C(F)C=C4F)C(=O)C(OC4OC(C(O)C(O)C4O)C(O)=O)=C3C(=O)N12
- Reactions
- Dolutegravir ether glucuronide dolutegravir (M2)
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 218.55193 predictedDeepCCS 1.0 (2019) [M+H]+ 220.9475 predictedDeepCCS 1.0 (2019) [M+Na]+ 226.8122 predictedDeepCCS 1.0 (2019) - External Links
- Not Available
- Predicted Properties
Property Value Source Water Solubility 1.3 mg/mL ALOGPS logP -0.01 ALOGPS logP -0.88 Chemaxon logS -2.7 ALOGPS pKa (Strongest Acidic) 3.1 Chemaxon pKa (Strongest Basic) -0.3 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 12 Chemaxon Hydrogen Donor Count 5 Chemaxon Polar Surface Area 195.4 Å2 Chemaxon Rotatable Bond Count 6 Chemaxon Refractivity 135.05 m3·mol-1 Chemaxon Polarizability 55.45 Å3 Chemaxon Number of Rings 5 Chemaxon Bioavailability 0 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon