3,7-dimethyl-6-[(5-oxohexyl)oxy]-3,7-dihydro-2H-purin-2-one

• ChemBase ID: 167564
• Molecular Formular: C13H18N4O3
• Molecular Mass: 278.30702
• Monoisotopic Mass: 278.13789046
• SMILES: c1(=O)nc(c2c(n1C)ncn2C)OCCCCC(=O)C
• Canonical SMILES: CC(=O)CCCCOc1nc(=O)n(c2c1n(C)cn2)C
• InChI: InChI=1S/C13H18N4O3/c1-9(18)6-4-5-7-20-12-10-11(14-8-16(10)2)17(3)13(19)15-12/h8H,4-7H2,1-3H3
• InChIKey: AVWIQTQAJMTMIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,7-dimethyl-6-[(5-oxohexyl)oxy]-3,7-dihydro-2H-purin-2-one
• IUPAC Traditional name: 3,7-dimethyl-6-[(5-oxohexyl)oxy]purin-2-one
• Synonyms: 3,7-Dihydro-3,7-dimethyl-6-[(5-oxohexyl)oxy]-2H-purin-2-one

Database IDs

• CAS Number: 93079-86-8
• PubChem SID: 162261697
• PubChem CID: 53664896

CALCULATED PROPERTIES

• Acid pKa: 19.64242
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.48885772
• LogD (pH = 7.4): 0.48885798
• Log P: 0.48885798
• Molar Refractivity: 73.6985 cm^3
• Polarizability: 27.507868 Å^3
• Polar Surface Area: 76.79 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - D448890

A byproduct of Pentoxifylline synthesis. Pentoxifylline (P276500) impurity.

REFERENCES

• Proksa, B., et al.: Pharmazie, 39, 429 (1984)