5-Amino-3,7-dimethylxanthine (81281-47-2)

With the CAS registry number 81281-47-2, the IUPAC name of 5-Amino-3,7-dimethylxanthine is 1-Amino-3,7-dimethylpurine-2,6-dione. The product's categories are chemical amines, amines and heterocycles. In addition, its molecular formula is C₇H₉N₅O₂ and its molecular weight is 195.18. Besides, this chemical is white solid, which is intermediate for the synthesis of theobromine.

The other characteristics of 5-Amino-3,7-dimethylxanthine can be summarized as: (1)ACD/LogP: -2.84; (2)# of Rule of 5 Violations: 0; (3)XLogP3: -0.8; (4)H bond acceptors: 7; (5)H bond donors: 2; (6)Freely Rotating Bonds: 1; (7)Rotatable Bond Count: 0; (8)Exact Mass: 195.075625; (9)MonoIsotopic Mass: 195.075625; (10)Polar Surface Area: 61.68 Å²; (11)Index of Refraction: 1.772; (12)Molar Refractivity: 47.87 cm³; (13)Molar Volume: 114.9 cm³; (14)Polarizability: 18.97×10^-24cm³; (15)Surface Tension: 77 dyne/cm; (16)Density: 1.69 g/cm³; (17)Flash Point: 242.4 °C; (18)Enthalpy of Vaporization: 74.11 kJ/mol; (19)Boiling Point: 477.2 °C at 760 mmHg; (20)Vapour Pressure: 2.85E-09 mmHg at 25 °C.

People can use the following data to convert to the molecule structure.
(1)SMILES:O=C2N(c1ncn(c1C(=O)N2N)C)C
(2)InChI:InChI=1/C7H9N5O2/c1-10-3-9-5-4(10)6(13)12(8)7(14)11(5)2/h3H,8H2,1-2H3
(3)InChIKey:NAVLIYUAMBPQRQ-UHFFFAOYAH
(4)Std. InChI:InChI=1S/C7H9N5O2/c1-10-3-9-5-4(10)6(13)12(8)7(14)11(5)2/h3H,8H2,1-2H3
(5)Std. InChIKey:NAVLIYUAMBPQRQ-UHFFFAOYSA-N