1H-Purine-2,6-dione,7-(1,3-dioxolan-2-ylmethyl)-3,7-dihydro-1,3-dimethyl-

The Doxofylline, with the CAS registry number 69975-86-6 and EINECS registry number 274-239-6, has the systematic name of 7-(1,3-dioxolan-2-ylmethyl)-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione. It is a xanthine derivative drug used in the treatment of asthma. The molecular formula of this chemical is C₁₁H₁₄N₄O₄.

The physical properties of Doxofylline are as following: (1)ACD/LogP: -0.70; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.7; (4)ACD/LogD (pH 7.4): -0.7; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 9.89; (8)ACD/KOC (pH 7.4): 9.89; (9)#H bond acceptors: 8; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 76.9 Å²; (13)Index of Refraction: 1.7; (14)Molar Refractivity: 64.62 cm³; (15)Molar Volume: 167.1 cm³; (16)Polarizability: 25.61×10^-24cm³; (17)Surface Tension: 63.3 dyne/cm; (18)Density: 1.59 g/cm³; (19)Flash Point: 259.3 °C; (20)Enthalpy of Vaporization: 77.48 kJ/mol; (21)Boiling Point: 505.2 °C at 760 mmHg; (22)Vapour Pressure: 2.49E-10 mmHg at 25°C.

Preparation of Doxofylline: Dissolve theophylline in the hot water, add sodium hydroxide and 3-chloro 1,2-propanediol, and reflux the silution. Recrystallize it with etahol, and the result is compound (I). Dissolve the compound (I) in water, add equimolar HIO₄^.2H₂O with stir, filter and recrystallize, and the rusult is theophylline acetaldehyde. Reflux theophylline acetaldehyde, ethylene glycol and p-toluenesulfonate in benzene, and the result is Doxofylline.

You should be cautious while dealing with this chemical. It irritates eyes, respiratory system and skin. Therefore, you had better take the following instructions: Wear suitable protective clothing and gloves, and in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C2c1n(cnc1N(C(=O)N2C)C)CC3OCCO3
(2)InChI: InChI=1/C11H14N4O4/c1-13-9-8(10(16)14(2)11(13)17)15(6-12-9)5-7-18-3-4-19-7/h6-7H,3-5H2,1-2H3
(3)InChIKey: HWXIGFIVGWUZAO-UHFFFAOYAA

The toxicity data is as follows: