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Basic Information
CAS No.: 830-65-9
Name: 1H-Purine-2,6-dione, 3,9-dihydro-1,3,8-trimethyl-
Article Data: 31
Molecular Structure:
Molecular Structure of 830-65-9 (1H-Purine-2,6-dione, 3,9-dihydro-1,3,8-trimethyl-)
Formula: C8H10N4O2
Molecular Weight: 194.193
Synonyms: 1H-Purine-2,6-dione,3,7-dihydro-1,3,8-trimethyl- (9CI);Xanthine, 1,3,8-trimethyl- (6CI,7CI,8CI);1,3,8-Trimethylxanthine;8-Methyltheophylline;NSC 14289;
Density: 1.395 g/cm3
Boiling Point: 464.9 °C at 760 mmHg
Flash Point: 234.9 °C
PSA: 72.68000
LogP: -0.73130
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Specification

The 1H-Purine-2,6-dione,3,9-dihydro-1,3,8-trimethyl-, with the CAS registry number 830-65-9, is also known as 1,3,8-Trimethyl-3,7-dihydro-1H-purine-2,6-dione. This chemical's molecular formula is C8H10N4O2 and molecular weight is 194.1906. What's more, its IUPAC name is called 1,3,8-Trimethyl-7H-purine-2,6-dion. The classification code is Drug / Therapeutic Agent.

Physical properties about 1H-Purine-2,6-dione,3,9-dihydro-1,3,8-trimethyl- are: (1) ACD/LogP: -1.18; (2) # of Rule of 5 Violations: 0; (3) ACD/LogD (pH 5.5): -1.18; (4) ACD/LogD (pH 7.4): -1.2; (5) ACD/BCF (pH 5.5): 1; (6) ACD/BCF (pH 7.4): 1; (7) ACD/KOC (pH 5.5): 5.41; (8) ACD/KOC (pH 7.4): 5.23; (9) #H bond acceptors: 6; (10) #H bond donors: 1; (11) #Freely Rotating Bonds: 0; (12) Polar Surface Area: 58.44 Å2; (13) Index of Refraction: 1.605; (14) Molar Refractivity: 47.97 cm3; (15) Molar Volume: 139.1 cm3; (16) Surface Tension: 62.1 dyne/cm; (17) Density: 1.395 g/cm3; (18) Flash Point: 234.9 °C; (19) Enthalpy of Vaporization: 72.64 kJ/mol; (20) Boiling Point: 464.9 °C at 760 mmHg; (21) Vapour Pressure: 8.07E-09 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C2N(c1nc(nc1C(=O)N2C)C)C
(2) InChI: InChI=1/C8H10N4O2/c1-4-9-5-6(10-4)11(2)8(14)12(3)7(5)13/h1-3H3,(H,9,10)
(3) InChIKey: WZBKGWBHAPBSBF-UHFFFAOYAR

The toxicity data is as follows:

Organism

 Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 130mg/kg (130mg/kg)   Journal of Medicinal Chemistry. Vol. 14, Pg. 1202, 1971.