1,3-dibutyl-2,3,6,9-tetrahydro-1H-purine-2,6-dione

• ChemBase ID: 167014
• Molecular Formular: C13H20N4O2
• Molecular Mass: 264.3235
• Monoisotopic Mass: 264.1586259
• SMILES: c1(=O)n(c(=O)c2c(n1CCCC)[nH]cn2)CCCC
• Canonical SMILES: CCCCn1c(=O)c2nc[nH]c2n(c1=O)CCCC
• InChI: InChI=1S/C13H20N4O2/c1-3-5-7-16-11-10(14-9-15-11)12(18)17(13(16)19)8-6-4-2/h9H,3-8H2,1-2H3,(H,14,15)
• InChIKey: HDAPVDGMACVEKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dibutyl-2,3,6,9-tetrahydro-1H-purine-2,6-dione; 1,3-dibutyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione
• IUPAC Traditional name: 1,3-dibutyl-9H-purine-2,6-dione; 1,3-dibutyl-7H-purine-2,6-dione
• Synonyms: 1,3-Di-n-butylxanthine; 1,3-Dibutyl-3,9-dihydro-1H-purine-2,6-dione; 1,3-Dibutyl-1H-purine-2,6(3H,7H)-dione; NSC 515484; SC 2732; 1,3-Dibutylxanthine; 1,3-Dibutyl-1H-purine-2,6(3H,7H)-dione; 1,3-二-正-丁基黄嘌呤

Database IDs

• CAS Number: 2850-36-4
• MDL Number: MFCD00798591
• PubChem SID: 162261147
• PubChem CID: 101421

CALCULATED PROPERTIES

• Acid pKa: 7.784223
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8764547
• LogD (pH = 7.4): 1.746274
• Log P: 1.8784764
• Molar Refractivity: 72.6817 cm^3
• Polarizability: 27.071175 Å^3
• Polar Surface Area: 69.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; DMSO; Ethyl Acetate
• Apperance: Off-White Solid

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 98%

DETAILS

Toronto Research Chemicals - D429600

Denbefylline intermediate

REFERENCES

• Feoktistov, I., et al.: Biochem. Pharmacol., 62, 1163 (2001)
• Rogozin, E., et al.: Carcinogen., 29, 1228 (2001)