3-methyl-7-(5-oxohexyl)-1-propyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione

• ChemBase ID: 174102
• Molecular Formular: C15H22N4O3
• Molecular Mass: 306.36018
• Monoisotopic Mass: 306.16919058
• SMILES: c1(=O)n(c(=O)c2c(n1C)ncn2CCCCC(=O)C)CCC
• Canonical SMILES: CCCn1c(=O)n(C)c2c(c1=O)n(CCCCC(=O)C)cn2
• InChI: InChI=1S/C15H22N4O3/c1-4-8-19-14(21)12-13(17(3)15(19)22)16-10-18(12)9-6-5-7-11(2)20/h10H,4-9H2,1-3H3
• InChIKey: SCWBBXYWLYSKGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-7-(5-oxohexyl)-1-propyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione
• IUPAC Traditional name: 3-methyl-7-(5-oxohexyl)-1-propylpurine-2,6-dione
• Synonyms: 3,7-Dihydro-3-methyl-7-(5-oxohexyl)-1-propyl-1H-purine-2,6-dione; 3-Methyl-7-(5-oxohexyl)-1-propylxanthine

Database IDs

• CAS Number: 55242-58-5
• PubChem SID: 164230012
• PubChem CID: 12902748

CALCULATED PROPERTIES

• Acid pKa: 19.64274
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.111536
• LogD (pH = 7.4): 1.1115361
• Log P: 1.1115361
• Molar Refractivity: 82.7949 cm^3
• Polarizability: 30.775497 Å^3
• Polar Surface Area: 75.51 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - M325640

Xanthine derivative.