4-methyl-6-(4-methylphenyl)-7-phenyl-purino[7,8-a]imidazole-1,3-dione hydrate

Systemtic Name: 4-methyl-6-(4-methylphenyl)-7-phenyl-purino[7,8-a]imidazole-1,3-dione hydrate Openeye Name: 4-methyl-7-phenyl-6-(p-tolyl)purino[7,8-a]imidazole-1,3-dione hydrate CAS Name: 4-methyl-6-(4-methylphenyl)-7-phenylpurino[7,8-a]imidazole-1,3-dione hydrate IUPAC Name: 4-methyl-6-(4-methylphenyl)-7-phenylpurino[7,8-a]imidazole-1,3-dione hydrate Traditional Name: 4-methyl-7-phenyl-6-(p-tolyl)purin[7,8-a]imidazole-1,3-quinone hydrate Formula: C21H19N5O3 MolecularWeight: 389.40726

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)N2C(=CN3C2=NC4=C3C(=O)NC(=O)N4C)C5=CC=CC=C5.O

Isomeric SMILES

CC1=CC=C(C=C1)N2C(=CN3C2=NC4=C3C(=O)NC(=O)N4C)C5=CC=CC=C5.O

InChI

InChI=1S/C21H17N5O2.H2O/c1-13-8-10-15(11-9-13)26-16(14-6-4-3-5-7-14)12-25-17-18(22-20(25)26)24(2)21(28)23-19(17)27;/h3-12H,1-2H3,(H,23,27,28);1H2