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

Systemtic Name: 1,3-dimethyl-7-[(2-methylphenyl)methyl]-8-[(4-phenylpiperazin-1-yl)methyl]purine-2,6-dione Openeye Name: 1,3-dimethyl-7-(o-tolylmethyl)-8-[(4-phenylpiperazin-1-yl)methyl]purine-2,6-dione CAS Name: 1,3-dimethyl-7-[(2-methylphenyl)methyl]-8-[(4-phenyl-1-piperazinyl)methyl]purine-2,6-dione IUPAC Name: 1,3-dimethyl-7-[(2-methylphenyl)methyl]-8-[(4-phenylpiperazin-1-yl)methyl]purine-2,6-dione Traditional Name: 1,3-dimethyl-7-(2-methylbenzyl)-8-[(4-phenylpiperazino)methyl]xanthine Formula: C26H30N6O2 MolecularWeight: 458.5554

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=CC=C1CN2C(=NC3=C2C(=O)N(C(=O)N3C)C)CN4CCN(CC4)C5=CC=CC=C5

Isomeric SMILES

CC1=CC=CC=C1CN2C(=NC3=C2C(=O)N(C(=O)N3C)C)CN4CCN(CC4)C5=CC=CC=C5

InChI

InChI=1S/C26H30N6O2/c1-19-9-7-8-10-20(19)17-32-22(27-24-23(32)25(33)29(3)26(34)28(24)2)18-30-13-15-31(16-14-30)21-11-5-4-6-12-21/h4-12H,13-18H2,1-3H3