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

• ChemBase ID: 232275
• Molecular Formular: C13H20N4O2
• Molecular Mass: 264.3235
• Monoisotopic Mass: 264.1586259
• SMILES: c12n(c(=O)[nH]c(=O)c1n(cn2)CC(C)C)CC(C)C
• Canonical SMILES: CC(Cn1c(=O)[nH]c(=O)c2c1ncn2CC(C)C)C
• InChI: InChI=1S/C13H20N4O2/c1-8(2)5-16-7-14-11-10(16)12(18)15-13(19)17(11)6-9(3)4/h7-9H,5-6H2,1-4H3,(H,15,18,19)
• InChIKey: XKHVGGWQNAGVJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04621537
• PubChem SID: 164288185
• PubChem CID: 3407390

CALCULATED PROPERTIES

• Acid pKa: 9.265987
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.719211
• LogD (pH = 7.4): 1.7134792
• Log P: 1.7192847
• Molar Refractivity: 72.4229 cm^3
• Polarizability: 26.99325 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 158 - 160°C
• Hydrophobicity(logP): 2.242

Product Information

• Purity: 95%