Metabolite 5-Hydroxythalidomide
- Name
- 5-Hydroxythalidomide
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- 29V976C3CJ
- CAS number
- Not Available
- Weight
- Average: 274.2289
Monoisotopic: 274.05897144 - Chemical Formula
- C13H10N2O5
- InChI Key
- LJBQRRQTZUJWRC-UHFFFAOYSA-N
- InChI
- InChI=1S/C13H10N2O5/c16-6-1-2-7-8(5-6)13(20)15(12(7)19)9-3-4-10(17)14-11(9)18/h1-2,5,9,16H,3-4H2,(H,14,17,18)
- IUPAC Name
- 2-(2,6-dioxopiperidin-3-yl)-5-hydroxy-2,3-dihydro-1H-isoindole-1,3-dione
- SMILES
- OC1=CC2=C(C=C1)C(=O)N(C1CCC(=O)NC1=O)C2=O
- Reactions
- Thalidomide 5-Hydroxythalidomide
- 5-Hydroxythalidomide 5,6-dihydroxythalidomide
- 5-Hydroxythalidomide cis,trans-5,5’-dihydroxythalidomide
- Thalidomide Thalidomide arene oxide
- Thalidomide arene oxide 5-Hydroxythalidomide
- Thalidomide 5-Hydroxythalidomide
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 170.3341745 predictedDarkChem Lite v0.1.0 [M-H]- 159.07065 predictedDeepCCS 1.0 (2019) [M+H]+ 171.8800745 predictedDarkChem Lite v0.1.0 [M+H]+ 161.42865 predictedDeepCCS 1.0 (2019) [M+Na]+ 171.6505745 predictedDarkChem Lite v0.1.0 [M+Na]+ 167.5218 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0013871
- ChemSpider
- 4675403
- ChEBI
- 168639
- ChEMBL
- CHEMBL182442
- Predicted Properties
Property Value Source logP -0.29 Chemaxon pKa (Strongest Acidic) 7.76 Chemaxon pKa (Strongest Basic) -6.4 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 103.78 Å2 Chemaxon Rotatable Bond Count 1 Chemaxon Refractivity 66.31 m3·mol-1 Chemaxon Polarizability 25.41 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon