3-butyl-7-pentyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione

• ChemBase ID: 232238
• Molecular Formular: C14H22N4O2
• Molecular Mass: 278.35008
• Monoisotopic Mass: 278.17427596
• SMILES: c12c(c(=O)[nH]c(=O)n1CCCC)n(cn2)CCCCC
• Canonical SMILES: CCCCCn1cnc2c1c(=O)[nH]c(=O)n2CCCC
• InChI: InChI=1S/C14H22N4O2/c1-3-5-7-8-17-10-15-12-11(17)13(19)16-14(20)18(12)9-6-4-2/h10H,3-9H2,1-2H3,(H,16,19,20)
• InChIKey: RJNXWJAUNGLEEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-butyl-7-pentyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione
• IUPAC Traditional name: 3-butyl-7-pentyl-1H-purine-2,6-dione
• Synonyms: 3-Butyl-7-pentyl-3,7-dihydro-purine-2,6-dione

Database IDs

• MDL Number: MFCD04621463
• PubChem SID: 164288148
• PubChem CID: 3852688

CALCULATED PROPERTIES

• Acid pKa: 9.266952
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3229716
• LogD (pH = 7.4): 2.3172524
• Log P: 2.323045
• Molar Refractivity: 77.2827 cm^3
• Polarizability: 28.825315 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.031

Product Information

• Purity: 95%