3-methyl-8-[[2-(4-methylphenyl)-2-oxidanylidene-ethyl]amino]-7-(phenylmethyl)purine-2,6-dione

Systemtic Name: 3-methyl-8-[[2-(4-methylphenyl)-2-oxidanylidene-ethyl]amino]-7-(phenylmethyl)purine-2,6-dione Openeye Name: 7-benzyl-3-methyl-8-[[2-oxo-2-(p-tolyl)ethyl]amino]purine-2,6-dione CAS Name: 3-methyl-8-[[2-(4-methylphenyl)-2-oxoethyl]amino]-7-(phenylmethyl)purine-2,6-dione IUPAC Name: 7-benzyl-3-methyl-8-[[2-(4-methylphenyl)-2-oxoethyl]amino]purine-2,6-dione Traditional Name: 7-benzyl-8-[[2-keto-2-(p-tolyl)ethyl]amino]-3-methyl-xanthine Formula: C22H21N5O3 MolecularWeight: 403.43384

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)C(=O)CNC2=NC3=C(N2CC4=CC=CC=C4)C(=O)NC(=O)N3C

Isomeric SMILES

CC1=CC=C(C=C1)C(=O)CNC2=NC3=C(N2CC4=CC=CC=C4)C(=O)NC(=O)N3C

InChI

InChI=1S/C22H21N5O3/c1-14-8-10-16(11-9-14)17(28)12-23-21-24-19-18(20(29)25-22(30)26(19)2)27(21)13-15-6-4-3-5-7-15/h3-11H,12-13H2,1-2H3,(H,23,24)(H,25,29,30)