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

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

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=CC=C1)NCC2=NC3=C(N2CCC4=CC=CC=C4)C(=O)NC(=O)N3C

Isomeric SMILES

CC1=CC(=CC=C1)NCC2=NC3=C(N2CCC4=CC=CC=C4)C(=O)NC(=O)N3C

InChI

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