1-[(4-tert-butyl-2,6-dimethyl-phenyl)methyl]-7-(2-methylpropyl)-3-(phenylmethyl)purine-2,6-dione

Systemtic Name: 1-[(4-tert-butyl-2,6-dimethyl-phenyl)methyl]-7-(2-methylpropyl)-3-(phenylmethyl)purine-2,6-dione Openeye Name: 3-benzyl-1-[(4-tert-butyl-2,6-dimethyl-phenyl)methyl]-7-isobutyl-purine-2,6-dione CAS Name: 1-[(4-tert-butyl-2,6-dimethylphenyl)methyl]-7-(2-methylpropyl)-3-(phenylmethyl)purine-2,6-dione IUPAC Name: 3-benzyl-1-[(4-tert-butyl-2,6-dimethylphenyl)methyl]-7-(2-methylpropyl)purine-2,6-dione Traditional Name: 3-benzyl-1-(4-tert-butyl-2,6-dimethyl-benzyl)-7-isobutyl-xanthine Formula: C29H36N4O2 MolecularWeight: 472.62174

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=CC(=C1CN2C(=O)C3=C(N=CN3CC(C)C)N(C2=O)CC4=CC=CC=C4)C)C(C)(C)C

Isomeric SMILES

CC1=CC(=CC(=C1CN2C(=O)C3=C(N=CN3CC(C)C)N(C2=O)CC4=CC=CC=C4)C)C(C)(C)C

InChI

InChI=1S/C29H36N4O2/c1-19(2)15-31-18-30-26-25(31)27(34)33(28(35)32(26)16-22-11-9-8-10-12-22)17-24-20(3)13-23(14-21(24)4)29(5,6)7/h8-14,18-19H,15-17H2,1-7H3