9H-Purine,6-(methylthio)- (50-66-8)

The 6-(Methylthio)purine, with the CAS registry number 50-66-8 and EINECS registry number 200-057-3, has the systematic name and IUPAC name of 6-(methylsulfanyl)-7H-purine. It is a kind of white powder, and while dealing with it, you'd better avoid contacting with skin and eyes. The molecular formula of the chemical is C₆H₆N₄S.

The characteristics of 6-(Methylthio)purine are as followings: (1)ACD/LogP: 0.12; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.12; (4)ACD/LogD (pH 7.4): 0.09; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 27.49; (8)ACD/KOC (pH 7.4): 26.15; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 68.9 Å²; (13)Index of Refraction: 1.713; (14)Molar Refractivity: 44.26 cm³; (15)Molar Volume: 112.8 cm³; (16)Polarizability: 17.54×10^-24cm³; (17)Surface Tension: 91.4 dyne/cm; (18)Density: 1.47 g/cm³; (19)Flash Point: 238.2 °C; (20)Enthalpy of Vaporization: 70.48 kJ/mol; (21)Boiling Point: 470.2 °C at 760 mmHg; (22)Vapour Pressure: 1.45E-08 mmHg at 25°C.

Preparation of 6-(Methylthio)purine: This chemical can be prepared by 1-amino-6-(methylthio)purinium mesitylenesulfonate, and other production are 6-methoxy-7(9)H-purine and 7(9)H-purin-6-ylamine. The reaction will need reagent ammonia, and the menstruum methanol. The reaction time is 17 hours with the temperature of 100°C, and the yield is about 50%. 

Uses of 6-(Methylthio)purine: It can react with 1-bromo-2-chloro-ethane to produce 6-methylsulfanyl-9-vinyl-9H-purine. This reaction will need reagent NaOH, catalyst (C₈H₁₇)₄NBr, and the menstruum benzene and H₂O. The reaction time is 3 hours with temperature of 80°C, and the yield is about 53%.   

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: n1c(SC)c2c(nc1)ncn2
(2)InChI: InChI=1/C6H6N4S/c1-11-6-4-5(8-2-7-4)9-3-10-6/h2-3H,1H3,(H,7,8,9,10)
(3)InChIKey: UIJIQXGRFSPYQW-UHFFFAOYAS

The toxicity data is as follows: