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

Systemtic Name: 3-methyl-7-[(3-methylphenyl)methyl]-8-[4-(3-phenylpropyl)piperazin-1-yl]purine-2,6-dione Openeye Name: 3-methyl-7-(m-tolylmethyl)-8-[4-(3-phenylpropyl)piperazin-1-yl]purine-2,6-dione CAS Name: 3-methyl-7-[(3-methylphenyl)methyl]-8-[4-(3-phenylpropyl)-1-piperazinyl]purine-2,6-dione IUPAC Name: 3-methyl-7-[(3-methylphenyl)methyl]-8-[4-(3-phenylpropyl)piperazin-1-yl]purine-2,6-dione Traditional Name: 3-methyl-7-(3-methylbenzyl)-8-[4-(3-phenylpropyl)piperazino]xanthine Formula: C27H32N6O2 MolecularWeight: 472.58198

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=CC=C1)CN2C3=C(N=C2N4CCN(CC4)CCCC5=CC=CC=C5)N(C(=O)NC3=O)C

Isomeric SMILES

CC1=CC(=CC=C1)CN2C3=C(N=C2N4CCN(CC4)CCCC5=CC=CC=C5)N(C(=O)NC3=O)C

InChI

InChI=1S/C27H32N6O2/c1-20-8-6-11-22(18-20)19-33-23-24(30(2)27(35)29-25(23)34)28-26(33)32-16-14-31(15-17-32)13-7-12-21-9-4-3-5-10-21/h3-6,8-11,18H,7,12-17,19H2,1-2H3,(H,29,34,35)