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

• ChemBase ID: 796582
• Molecular Formular: C13H18N4O3
• Molecular Mass: 278.30702
• Monoisotopic Mass: 278.13789046
• SMILES: c1n(c2c(=O)n(c(=O)n(c2n1)C)C)CCCCC(=O)C
• Canonical SMILES: CC(=O)CCCCn1cnc2c1c(=O)n(C)c(=O)n2C
• InChI: InChI=1S/C13H18N4O3/c1-9(18)6-4-5-7-17-8-14-11-10(17)12(19)16(3)13(20)15(11)2/h8H,4-7H2,1-3H3
• InChIKey: XBEDAMVJWVPVDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dimethyl-7-(5-oxohexyl)-2,3,6,7-tetrahydro-1H-purine-2,6-dione
• IUPAC Traditional name: 1,3-dimethyl-7-(5-oxohexyl)purine-2,6-dione
• Synonyms: 1,3-DiMethyl-7-(5-oxohexyl)-1H-purine-2,6(3H,7H)-dione

Database IDs

• CAS Number: 10226-54-7

CALCULATED PROPERTIES

• Acid pKa: 19.64274
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.2322057
• LogD (pH = 7.4): 0.23220584
• Log P: 0.23220585
• Molar Refractivity: 73.5223 cm^3
• Polarizability: 27.121115 Å^3
• Polar Surface Area: 75.51 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%