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

Systemtic Name: 1-[(4-tert-butylphenyl)methyl]-7-(2-methylpropyl)-3-(phenylmethyl)purine-2,6-dione Openeye Name: 3-benzyl-1-[(4-tert-butylphenyl)methyl]-7-isobutyl-purine-2,6-dione CAS Name: 1-[(4-tert-butylphenyl)methyl]-7-(2-methylpropyl)-3-(phenylmethyl)purine-2,6-dione IUPAC Name: 3-benzyl-1-[(4-tert-butylphenyl)methyl]-7-(2-methylpropyl)purine-2,6-dione Traditional Name: 3-benzyl-1-(4-tert-butylbenzyl)-7-isobutyl-xanthine Formula: C27H32N4O2 MolecularWeight: 444.56858

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CN1C=NC2=C1C(=O)N(C(=O)N2CC3=CC=CC=C3)CC4=CC=C(C=C4)C(C)(C)C

Isomeric SMILES

CC(C)CN1C=NC2=C1C(=O)N(C(=O)N2CC3=CC=CC=C3)CC4=CC=C(C=C4)C(C)(C)C

InChI

InChI=1S/C27H32N4O2/c1-19(2)15-29-18-28-24-23(29)25(32)31(17-21-11-13-22(14-12-21)27(3,4)5)26(33)30(24)16-20-9-7-6-8-10-20/h6-14,18-19H,15-17H2,1-5H3