3-benzyl-7-(2-methoxyethyl)-2,3,6,7-tetrahydro-1H-purine-2,6-dione

• ChemBase ID: 231441
• Molecular Formular: C15H16N4O3
• Molecular Mass: 300.31254
• Monoisotopic Mass: 300.12224039
• SMILES: c12n(c(=O)[nH]c(=O)c1n(cn2)CCOC)Cc1ccccc1
• Canonical SMILES: COCCn1cnc2c1c(=O)[nH]c(=O)n2Cc1ccccc1
• InChI: InChI=1S/C15H16N4O3/c1-22-8-7-18-10-16-13-12(18)14(20)17-15(21)19(13)9-11-5-3-2-4-6-11/h2-6,10H,7-9H2,1H3,(H,17,20,21)
• InChIKey: WTJNCOHQJXIYHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-benzyl-7-(2-methoxyethyl)-2,3,6,7-tetrahydro-1H-purine-2,6-dione
• IUPAC Traditional name: 3-benzyl-7-(2-methoxyethyl)-1H-purine-2,6-dione
• Synonyms: 3-Benzyl-7-(2-methoxy-ethyl)-3,7-dihydro-purine-2,6-dione

Database IDs

• MDL Number: MFCD03982627
• PubChem SID: 164287351
• PubChem CID: 3870176

CALCULATED PROPERTIES

• Acid pKa: 9.2519455
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.90809983
• LogD (pH = 7.4): 0.90218097
• Log P: 0.90817595
• Molar Refractivity: 80.5906 cm^3
• Polarizability: 29.921652 Å^3
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.883

Product Information

• Purity: 95%