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

• ChemBase ID: 201951
• Molecular Formular: C13H12N4O2
• Molecular Mass: 256.25998
• Monoisotopic Mass: 256.09602564
• SMILES: n1(c2c(c(=O)[nH]c1=O)[nH]cn2)CCc1ccccc1
• Canonical SMILES: O=c1[nH]c(=O)n(c2c1[nH]cn2)CCc1ccccc1
• InChI: InChI=1S/C13H12N4O2/c18-12-10-11(15-8-14-10)17(13(19)16-12)7-6-9-4-2-1-3-5-9/h1-5,8H,6-7H2,(H,14,15)(H,16,18,19)
• InChIKey: NWGXLQKHTDLHSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-phenylethyl)-2,3,6,7-tetrahydro-1H-purine-2,6-dione
• IUPAC Traditional name: 3-(2-phenylethyl)-1,7-dihydropurine-2,6-dione

Database IDs

• PubChem SID: 164257861
• PubChem CID: 909016

CALCULATED PROPERTIES

• Acid pKa: 7.830179
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.0183167
• LogD (pH = 7.4): 0.89901733
• Log P: 1.0201366
• Molar Refractivity: 69.4054 cm^3
• Polarizability: 25.610647 Å^3
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds