potassium 3-benzyl-7-(3-methylbutyl)-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-1-ide

• ChemBase ID: 231487
• Molecular Formular: C17H19KN4O2
• Molecular Mass: 350.45666
• Monoisotopic Mass: 350.11450755
• SMILES: c12n(c(=O)[n-]c(=O)c1n(cn2)CCC(C)C)Cc1ccccc1.[K+]
• Canonical SMILES: CC(CCn1cnc2c1c(=O)[n-]c(=O)n2Cc1ccccc1)C.[K+]
• InChI: InChI=1S/C17H20N4O2.K/c1-12(2)8-9-20-11-18-15-14(20)16(22)19-17(23)21(15)10-13-6-4-3-5-7-13;/h3-7,11-12H,8-10H2,1-2H3,(H,19,22,23);/q;+1/p-1
• InChIKey: MCHBDHFBHQCKGD-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: potassium 3-benzyl-7-(3-methylbutyl)-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-1-ide
• IUPAC Traditional name: potassium 3-benzyl-7-(3-methylbutyl)-2,6-dioxo-1H-purin-1-ide
• Synonyms: 3-Benzyl-7-(3-methyl-butyl)-3,7-dihydro-purine-2,6-dione

Database IDs

• MDL Number: MFCD06671612
• PubChem SID: 164287397
• PubChem CID: 23696695

CALCULATED PROPERTIES

• Acid pKa: 9.254853
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.565994
• LogD (pH = 7.4): 2.5601144
• Log P: 2.5660696
• Molar Refractivity: 87.1693 cm^3
• Polarizability: 32.59084 Å^3
• Polar Surface Area: 64.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 108 - 110°C
• Hydrophobicity(logP): 0.0

Product Information

• Purity: 95%