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

• ChemBase ID: 179803
• Molecular Formular: C11H16N4O2
• Molecular Mass: 236.27034
• Monoisotopic Mass: 236.12732577
• SMILES: c12c(c(=O)n(c(=O)n1C)C)n(cn2)CC(C)C
• Canonical SMILES: CC(Cn1cnc2c1c(=O)n(C)c(=O)n2C)C
• InChI: InChI=1S/C11H16N4O2/c1-7(2)5-15-6-12-9-8(15)10(16)14(4)11(17)13(9)3/h6-7H,5H2,1-4H3
• InChIKey: WHUWQSQEVISUMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dimethyl-7-(2-methylpropyl)-2,3,6,7-tetrahydro-1H-purine-2,6-dione
• IUPAC Traditional name: 1,3-dimethyl-7-(2-methylpropyl)-2,3,6,7-tetrahydro-1H-purine-2,6-dione
• Synonyms: N -(2-Methylpropyl); Theophylline; 7-Isobutyltheophylline; Isbufylline

Database IDs

• CAS Number: 90162-60-0
• PubChem SID: 164235713
• PubChem CID: 65681

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.69865745
• LogD (pH = 7.4): 0.6986576
• Log P: 0.6986576
• Molar Refractivity: 63.5754 cm^3
• Polarizability: 23.334845 Å^3
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Mechanism of Action: Adenosine receptor antagonist; Causes accumulation of cyclic-AMP; CNS-stimulant; Gastric-secretion stimulator; Phosphodiesterase inhibitor; Purine antagonist

Product Information

• Application(s): Antiasthmatic; Bronchodilator

REFERENCES

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