The CAS register number of 1,7-Dimethyl-3-isobutylxanthine is 7464-84-8. It also can be called as 3-Isobutyl-1,7-dimethyl-3,7-dihydro-1H-purine-2,6-dione and the IUPAC name about this chemical is 1,7-dimethyl-3-(2-methylpropyl)purine-2,6-dione. The molecular formula about this chemical is C₁₁H₁₆N₄O₂ and molecular weight is 236.27.

Physical properties about 1,7-Dimethyl-3-isobutylxanthine are: (1)ACD/LogP: 1.28; (2)#H bond acceptors: 6; (3)#Freely Rotating Bonds: 2; (4)Polar Surface Area: 58.44Ų; (5)Index of Refraction: 1.625; (6)Molar Refractivity: 64.02 cm³; (7)Molar Volume: 180.8 cm³; (8)Polarizability: 25.38x10^-24cm³; (9)Surface Tension: 46.7 dyne/cm; (10)Enthalpy of Vaporization: 68.19 kJ/mol; (11)Boiling Point: 427 °C at 760 mmHg; (12)Vapour Pressure: 1.69E-07 mmHg at 25°C.

Preparation: this chemical can be prepared by 3-isobutyl-1-methyl-3,7(9)-dihydro-purine-2,6-dione and iodomethane. This reaction will need reagent K₂CO₃ and solvent dimethylformamide. The reaction time is 3 hour(s) with reaction temperature of 35 °C. The yield is about 78%.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C2N(c1ncn(c1C(=O)N2C)C)CC(C)C
(2)InChI: InChI=1/C11H16N4O2/c1-7(2)5-15-9-8(13(3)6-12-9)10(16)14(4)11(15)17/h6-7H,5H2,1-4H3
(3)InChIKey: GJZLMIMXCYMPSI-UHFFFAOYAQ
(4)Std. InChI: InChI=1S/C11H16N4O2/c1-7(2)5-15-9-8(13(3)6-12-9)10(16)14(4)11(15)17/h6-7H,5H2,1-4H3
(5)Std. InChIKey: GJZLMIMXCYMPSI-UHFFFAOYSA-N