Molecular Structure of 7-Hydroxytheophyllin (CAS NO.1012-82-4):

IUPAC: 7-Hydroxy-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione
Molecular Formula: C₇H₈N₄O₃
Molecular Weight: 196.1634
Density: 1.69 g/cm³
Flash Point: 239.4^oC 
Boiling Point: 472.2^oC at 760 mmHg 
Index of Refraction: 1.745
Surface Tension: 74.4 dyne/cm
H bond acceptors: 7 
Molar Volume: 115.4 cm³
Enthalpy of Vaporization: 76.31 kJ/mol 
Vapour Pressure: 1.54E-09 mmHg at 25^oC 
SMILES: O=C2N(c1ncn(O)c1C(=O)N2C)C
InChI: InChI=1/C7H8N4O3/c1-9-5-4(11(14)3-8-5)6(12)10(2)7(9)13/h3,14H,1-2H3
InChIKey: OAJZHQGFGXPEPA-UHFFFAOYAE 

Questionable carcinogen with experimental tumorigenic data. When heated to decomposition it emits toxic fumes of NO_x. See also THEOPHYLLINE; THEOPHYLLINE, compound with ETHYLENEDIAMINE (2:1); 8-THEOPHYLLINE MERCURIC ACETATE; THEOPHYLLINE METHOXYOXIMERCURI-PROPYL SUCCINYLUREA.

 7-Hydroxytheophyllin with cas registry number of 1012-82-4 is also known as 1H-Purine-2,6-dione, 3,7-dihydro-7-hydroxy-1,3-dimethyl-(9CI) ; Theophylline, 7-hydroxy- . 7-Hydroxytheophyllin with cas registry number of 1012-82-4 is a tumorigen used in research. It is also used as an intermediate .