8-phenyl-1,3-dipropyl-2,3,6,9-tetrahydro-1H-purine-2,6-dione

• ChemBase ID: 105323
• Molecular Formular: C17H20N4O2
• Molecular Mass: 312.3663
• Monoisotopic Mass: 312.1586259
• SMILES: CCCn1c(=O)n(CCC)c2c(nc([nH]2)c2ccccc2)c1=O
• Canonical SMILES: CCCn1c2[nH]c(nc2c(=O)n(c1=O)CCC)c1ccccc1
• InChI: InChI=1S/C17H20N4O2/c1-3-10-20-15-13(16(22)21(11-4-2)17(20)23)18-14(19-15)12-8-6-5-7-9-12/h5-9H,3-4,10-11H2,1-2H3,(H,18,19)
• InChIKey: CLIGSMOZKDCDRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-phenyl-1,3-dipropyl-2,3,6,9-tetrahydro-1H-purine-2,6-dione
• IUPAC Traditional name: 8-phenyl-1,3-dipropyl-9H-purine-2,6-dione
• Synonyms: 1,3-DIPROPYL-8-PHENYLXANTHINE

Database IDs

• CAS Number: 85872-53-3
• PubChem SID: 162092104
• PubChem CID: 128784

CALCULATED PROPERTIES

• Acid pKa: 10.692113
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9747176
• LogD (pH = 7.4): 2.9745963
• Log P: 2.974792
• Molar Refractivity: 97.2716 cm^3
• Polarizability: 33.61221 Å^3
• Polar Surface Area: 69.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: Room Temperature (15-30°C), Protect from light
• RTECS: UO8430880

DETAILS

MP Biomedicals - 02159779

Selective A₁ adenosine antagonist.