Metabolite 5-allyl-5-(3-hydroxy-2-methyl-1-propyl) barbituric acid
- Name
- 5-allyl-5-(3-hydroxy-2-methyl-1-propyl) barbituric acid
- Description
- Not Available
- Structure
Structure for 5-allyl-5-(3-hydroxy-2-methyl-1-propyl) barbituric acid
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 240.259
Monoisotopic: 240.111007003 - Chemical Formula
- C11H16N2O4
- InChI Key
- GDEDPNASXXOSJC-UHFFFAOYSA-N
- InChI
- InChI=1S/C11H16N2O4/c1-3-4-11(5-7(2)6-14)8(15)12-10(17)13-9(11)16/h3,7,14H,1,4-6H2,2H3,(H2,12,13,15,16,17)
- IUPAC Name
- 5-(3-hydroxy-2-methylpropyl)-5-(prop-2-en-1-yl)-1,3-diazinane-2,4,6-trione
- SMILES
- CC(CO)CC1(CC=C)C(=O)NC(=O)NC1=O
- Reactions
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 152.06024 predictedDeepCCS 1.0 (2019) [M+H]+ 154.41826 predictedDeepCCS 1.0 (2019) [M+Na]+ 162.49663 predictedDeepCCS 1.0 (2019) - External Links
- Not Available
- Predicted Properties
Property Value Source Water Solubility 11.4 mg/mL ALOGPS logP 0.26 ALOGPS logP 0.23 Chemaxon logS -1.3 ALOGPS pKa (Strongest Acidic) 7.48 Chemaxon pKa (Strongest Basic) -1.7 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 95.5 Å2 Chemaxon Rotatable Bond Count 5 Chemaxon Refractivity 59.9 m3·mol-1 Chemaxon Polarizability 23.43 Å3 Chemaxon Number of Rings 1 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon