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

• ChemBase ID: 250030
• Molecular Formular: C14H22N4O2
• Molecular Mass: 278.35008
• Monoisotopic Mass: 278.17427596
• SMILES: c12c(c(=O)[nH]c(=O)n1CCCC)n(cn2)CCC(C)C
• Canonical SMILES: CCCCn1c(=O)[nH]c(=O)c2c1ncn2CCC(C)C
• InChI: InChI=1S/C14H22N4O2/c1-4-5-7-18-12-11(13(19)16-14(18)20)17(9-15-12)8-6-10(2)3/h9-10H,4-8H2,1-3H3,(H,16,19,20)
• InChIKey: AHNCWUWQRJYWIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-butyl-7-(3-methylbutyl)-2,3,6,7-tetrahydro-1H-purine-2,6-dione
• IUPAC Traditional name: 3-butyl-7-(3-methylbutyl)-1H-purine-2,6-dione
• Synonyms: 3-butyl-7-(3-methylbutyl)-3,7-dihydro-1H-purine-2,6-dione

Database IDs

• MDL Number: MFCD07366347
• PubChem SID: 164305940
• PubChem CID: 4962883

CALCULATED PROPERTIES

• Acid pKa: 9.26694
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.165422
• LogD (pH = 7.4): 2.1597025
• Log P: 2.1654954
• Molar Refractivity: 77.2303 cm^3
• Polarizability: 28.825315 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 16 - 18°C
• Hydrophobicity(logP): 2.901

Product Information

• Purity: 95%