3-methyl-8-[[(2-methylphenyl)amino]methyl]-7-phenethyl-purine-2,6-dione

Systemtic Name: 3-methyl-8-[[(2-methylphenyl)amino]methyl]-7-phenethyl-purine-2,6-dione Openeye Name: 3-methyl-8-[(2-methylanilino)methyl]-7-phenethyl-purine-2,6-dione CAS Name: 3-methyl-8-[(2-methylanilino)methyl]-7-phenethylpurine-2,6-dione IUPAC Name: 3-methyl-8-[(2-methylanilino)methyl]-7-phenethylpurine-2,6-dione Traditional Name: 3-methyl-8-(o-toluidinomethyl)-7-phenethyl-xanthine Formula: C22H23N5O2 MolecularWeight: 389.45032

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=CC=C1NCC2=NC3=C(N2CCC4=CC=CC=C4)C(=O)NC(=O)N3C

Isomeric SMILES

CC1=CC=CC=C1NCC2=NC3=C(N2CCC4=CC=CC=C4)C(=O)NC(=O)N3C

InChI

InChI=1S/C22H23N5O2/c1-15-8-6-7-11-17(15)23-14-18-24-20-19(21(28)25-22(29)26(20)2)27(18)13-12-16-9-4-3-5-10-16/h3-11,23H,12-14H2,1-2H3,(H,25,28,29)