2,6-Diaminopurine hemisulfate hemihydrate (116295-72-8)

The cas register number of 2,6-Diaminopurine hemisulfate hemihydrate is 116295-72-8. It also can be called as 1H-Purine-2,6-diamine sulfate (2:1) monohydrate and the Systematic name about this chemical is 7H-purine-2,6-diamine sulfate hydrate (2:1:1).

Physical properties about 2,6-Diaminopurine hemisulfate hemihydrate are: (1)ACD/LogP: -0.21; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): -0.72; (4)ACD/LogD (pH 7.4): -0.22; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 5.61; (8)ACD/KOC (pH 7.4): 17.82; (9)#H bond acceptors: 6; (10)#H bond donors: 5; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 50.08Ų; (13)Flash Point: 447.8 °C; (14)Enthalpy of Vaporization: 109.17 kJ/mol; (15)Boiling Point: 749 °C at 760 mmHg; (16)Vapour Pressure: 2.59E-22 mmHg at 25°C.

People can use the following data to convert to the molecule structure.
1.SMILES: O=S(=O)(O)O.n1c(c2c(nc1N)ncn2)N.O.n1c(N)c2c(nc1N)ncn2
2.InChI: InChI=1/2C5H6N6.H2O4S.H2O/c2*6-3-2-4(9-1-8-2)11-5(7)10-3;1-5(2,3)4;/h2*1H,(H5,6,7,8,9,10,11);(H2,1,2,3,4);1H2 
3.InChIKey: QHCSVCLBFWLFTE-UHFFFAOYAN
4.Std. InChI: InChI=1S/2C5H6N6.H2O4S.H2O/c2*6-3-2-4(9-1-8-2)11-5(7)10-3;1-5(2,3)4;/h2*1H,(H5,6,7,8,9,10,11);(H2,1,2,3,4);1H2