1,3-dimethyl-7-[(3-methylphenyl)methyl]-8-[4-(3-phenylpropanoyl)piperazin-1-yl]purine-2,6-dione

Systemtic Name: 1,3-dimethyl-7-[(3-methylphenyl)methyl]-8-[4-(3-phenylpropanoyl)piperazin-1-yl]purine-2,6-dione Openeye Name: 1,3-dimethyl-7-(m-tolylmethyl)-8-[4-(3-phenylpropanoyl)piperazin-1-yl]purine-2,6-dione CAS Name: 1,3-dimethyl-7-[(3-methylphenyl)methyl]-8-[4-(1-oxo-3-phenylpropyl)-1-piperazinyl]purine-2,6-dione IUPAC Name: 1,3-dimethyl-7-[(3-methylphenyl)methyl]-8-[4-(3-phenylpropanoyl)piperazin-1-yl]purine-2,6-dione Traditional Name: 8-(4-hydrocinnamoylpiperazino)-1,3-dimethyl-7-(3-methylbenzyl)xanthine Formula: C28H32N6O3 MolecularWeight: 500.59208

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=CC=C1)CN2C3=C(N=C2N4CCN(CC4)C(=O)CCC5=CC=CC=C5)N(C(=O)N(C3=O)C)C

Isomeric SMILES

CC1=CC(=CC=C1)CN2C3=C(N=C2N4CCN(CC4)C(=O)CCC5=CC=CC=C5)N(C(=O)N(C3=O)C)C

InChI

InChI=1S/C28H32N6O3/c1-20-8-7-11-22(18-20)19-34-24-25(30(2)28(37)31(3)26(24)36)29-27(34)33-16-14-32(15-17-33)23(35)13-12-21-9-5-4-6-10-21/h4-11,18H,12-17,19H2,1-3H3