1,5,7,8-TETRAHYDRO-2-METHYL-4H-THIOPYRANO[4,3-D]PYRIMIDIN-4-ONE

The CAS register number of 4H-Thiopyrano[4,3-d]pyrimidin-4-one,3,5,7,8-tetrahydro-2-methyl- is 284028-90-6. It also can be called as 3,5,7,8-Tetrahydro-2-methyl-4H-thiopyrano[4,3-d]pyrimidin-4-one and the systematic name about this chemical is 2-methyl-1,5,7,8-tetrahydro-4H-thiopyrano[4,3-d]pyrimidin-4-one. The molecular formula about this chemical is C₈H₁₀N₂OS and the molecular weight is 182.2428. The storage temperature of this chemical is 4 °C. Biological activity of this chemical is potent, competitive inhibitor of poly(ADP-ribose) polymerase (PARP) (IC 50 values are 0.20 and 0.24 μ M for PARP-1 and PARP-2 respectively), neuroprotective, reduces neuronal cell death in models of cerebral ischemia in vivo and in vitro and brain penetrant.

Physical properties about 4H-Thiopyrano[4,3-d]pyrimidin-4-one,3,5,7,8-tetrahydro-2-methyl- are: (1)ACD/LogP: 0.52; (2)ACD/LogD (pH 5.5): 1; (3)ACD/LogD (pH 7.4): 1; (4)ACD/BCF (pH 5.5): 2; (5)ACD/BCF (pH 7.4): 2; (6)ACD/KOC (pH 5.5): 55; (7)ACD/KOC (pH 7.4): 55; (8)#H bond acceptors: 3; (9)#H bond donors: 1; (10)Polar Surface Area: 66.76 Å²; (11)Index of Refraction: 1.714; (12)Molar Refractivity: 48.898 cm³; (13)Molar Volume: 124.588 cm³; (14)Polarizability: 19.385x10^-24cm³; (15)Surface Tension: 55.99 dyne/cm; (16)Density: 1.463 g/cm³; (17)Flash Point: 165.036 °C; (18)Enthalpy of Vaporization: 59.375 kJ/mol; (19)Boiling Point: 349.276 °C at 760 mmHg. 

You can still convert the following datas into molecular structure:
(1)SMILES: O=C\1\N=C(/N/C2=C/1CSCC2)C
(2)InChI: InChI=1/C8H10N2OS/c1-5-9-7-2-3-12-4-6(7)8(11)10-5/h2-4H2,1H3,(H,9,10,11)
(3)InChIKey: HRYKZAKEAVZGJD-UHFFFAOYAS
(4)Std. InChI: InChI=1S/C8H10N2OS/c1-5-9-7-2-3-12-4-6(7)8(11)10-5/h2-4H2,1H3,(H,9,10,11)
(5)Std. InChIKey: HRYKZAKEAVZGJD-UHFFFAOYSA-N