1-Methyl-1H-pyrazolo[3,4-d]pyrimidine-4,6(5H,7H)-dione (5401-15-0)

The 1-Methyl-1H-pyrazolo[3,4-d]pyrimidine-4,6(5H,7H)-dione, with CAS registry number 5401-15-0, has the systematic name of 1-methyl-1H-pyrazolo[3,4-d]pyrimidine-4,6(2H,5H)-dione. And its IUPAC name is 1-methyl-2H-pyrazolo[3,4-d]pyrimidine-4,6-dione. And the chemical formula of this chemical is C₆H₆N₄O₂.

Physical properties of 1-Methyl-1H-pyrazolo[3,4-d]pyrimidine-4,6(5H,7H)-dione: (1)ACD/LogP: -1.44; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 6; (4)#H bond donors: 2; (5)#Freely Rotating Bonds: 0; (6)Polar Surface Area: 56.22 Å²; (7)Index of Refraction: 1.827; (8)Molar Refractivity: 39.73 cm3; (9)Molar Volume: 90.6 cm3; (10)Polarizability: 15.75 10-24cm3; (11)Surface Tension: 82.8 dyne/cm.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C1/N=C2\C(C(=O)N1)=C/NN2C
(2)InChI: InChI=1/C6H6N4O2/c1-10-4-3(2-7-10)5(11)9-6(12)8-4/h2,7H,1H3,(H,9,11,12)
(3)InChIKey: ROHCWJGFBVBWMO-UHFFFAOYAS
(4)Std. InChI: InChI=1S/C6H6N4O2/c1-10-4-3(2-7-10)5(11)9-6(12)8-4/h2,7H,1H3,(H,9,11,12)
(5)Std. InChIKey: ROHCWJGFBVBWMO-UHFFFAOYSA-N