7-[(2,5-dimethylphenyl)methyl]-3-methyl-8-[4-(3-phenylpropyl)piperazin-1-yl]purine-2,6-dione

Systemtic Name: 7-[(2,5-dimethylphenyl)methyl]-3-methyl-8-[4-(3-phenylpropyl)piperazin-1-yl]purine-2,6-dione Openeye Name: 7-[(2,5-dimethylphenyl)methyl]-3-methyl-8-[4-(3-phenylpropyl)piperazin-1-yl]purine-2,6-dione CAS Name: 7-[(2,5-dimethylphenyl)methyl]-3-methyl-8-[4-(3-phenylpropyl)-1-piperazinyl]purine-2,6-dione IUPAC Name: 7-[(2,5-dimethylphenyl)methyl]-3-methyl-8-[4-(3-phenylpropyl)piperazin-1-yl]purine-2,6-dione Traditional Name: 7-(2,5-dimethylbenzyl)-3-methyl-8-[4-(3-phenylpropyl)piperazino]xanthine Formula: C28H34N6O2 MolecularWeight: 486.60856

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C28H34N6O2/c1-20-11-12-21(2)23(18-20)19-34-24-25(31(3)28(36)30-26(24)35)29-27(34)33-16-14-32(15-17-33)13-7-10-22-8-5-4-6-9-22/h4-6,8-9,11-12,18H,7,10,13-17,19H2,1-3H3,(H,30,35,36)