1,3-dimethyl-8-[4-(4-methylphenyl)carbonylpiperazin-1-yl]-7-(phenylmethyl)purine-2,6-dione

Systemtic Name: 1,3-dimethyl-8-[4-(4-methylphenyl)carbonylpiperazin-1-yl]-7-(phenylmethyl)purine-2,6-dione Openeye Name: 7-benzyl-1,3-dimethyl-8-[4-(4-methylbenzoyl)piperazin-1-yl]purine-2,6-dione CAS Name: 1,3-dimethyl-8-[4-[(4-methylphenyl)-oxomethyl]-1-piperazinyl]-7-(phenylmethyl)purine-2,6-dione IUPAC Name: 7-benzyl-1,3-dimethyl-8-[4-(4-methylbenzoyl)piperazin-1-yl]purine-2,6-dione Traditional Name: 7-benzyl-1,3-dimethyl-8-(4-p-toluoylpiperazino)xanthine Formula: C26H28N6O3 MolecularWeight: 472.53892

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)C(=O)N2CCN(CC2)C3=NC4=C(N3CC5=CC=CC=C5)C(=O)N(C(=O)N4C)C

Isomeric SMILES

CC1=CC=C(C=C1)C(=O)N2CCN(CC2)C3=NC4=C(N3CC5=CC=CC=C5)C(=O)N(C(=O)N4C)C

InChI

InChI=1S/C26H28N6O3/c1-18-9-11-20(12-10-18)23(33)30-13-15-31(16-14-30)25-27-22-21(24(34)29(3)26(35)28(22)2)32(25)17-19-7-5-4-6-8-19/h4-12H,13-17H2,1-3H3