Metabolite Thalidomide-5-O-glucuronide
- Name
- Thalidomide-5-O-glucuronide
- Description
- Not Available
- Structure
Structure for Thalidomide-5-O-glucuronide
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 450.356
Monoisotopic: 450.091059408 - Chemical Formula
- C19H18N2O11
- InChI Key
- CZVPTXWIUQQKHD-FLZZAFDVSA-N
- InChI
- InChI=1S/C19H18N2O11/c22-10-4-3-9(15(26)20-10)21-16(27)7-2-1-6(5-8(7)17(21)28)31-19-13(25)11(23)12(24)14(32-19)18(29)30/h1-2,5,9,11-14,19,23-25H,3-4H2,(H,29,30)(H,20,22,26)/t9?,11-,12-,13+,14-,19?/m0/s1
- IUPAC Name
- (2S,3S,4S,5R)-6-{[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-2,3-dihydro-1H-isoindol-5-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
- SMILES
- O[C@@H]1[C@@H](O)C(OC2=CC=C3C(=O)N(C4CCC(=O)NC4=O)C(=O)C3=C2)O[C@@H]([C@H]1O)C(O)=O
- Reactions
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 197.50298 predictedDeepCCS 1.0 (2019) [M+H]+ 199.89854 predictedDeepCCS 1.0 (2019) [M+Na]+ 206.2098 predictedDeepCCS 1.0 (2019) - External Links
- Not Available
- Predicted Properties
Property Value Source logP -2.2 Chemaxon pKa (Strongest Acidic) 2.82 Chemaxon pKa (Strongest Basic) -3.7 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 11 Chemaxon Hydrogen Donor Count 5 Chemaxon Polar Surface Area 200 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 98.32 m3·mol-1 Chemaxon Polarizability 40.6 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 No Chemaxon