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

Systemtic Name: 1-[(4-tert-butylphenyl)methyl]-7-(3-methylbutyl)-3-(phenylmethyl)purine-2,6-dione Openeye Name: 3-benzyl-1-[(4-tert-butylphenyl)methyl]-7-isopentyl-purine-2,6-dione CAS Name: 1-[(4-tert-butylphenyl)methyl]-7-(3-methylbutyl)-3-(phenylmethyl)purine-2,6-dione IUPAC Name: 3-benzyl-1-[(4-tert-butylphenyl)methyl]-7-(3-methylbutyl)purine-2,6-dione Traditional Name: 3-benzyl-1-(4-tert-butylbenzyl)-7-isoamyl-xanthine Formula: C28H34N4O2 MolecularWeight: 458.59516

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CCN1C=NC2=C1C(=O)N(C(=O)N2CC3=CC=CC=C3)CC4=CC=C(C=C4)C(C)(C)C

Isomeric SMILES

CC(C)CCN1C=NC2=C1C(=O)N(C(=O)N2CC3=CC=CC=C3)CC4=CC=C(C=C4)C(C)(C)C

InChI

InChI=1S/C28H34N4O2/c1-20(2)15-16-30-19-29-25-24(30)26(33)32(18-22-11-13-23(14-12-22)28(3,4)5)27(34)31(25)17-21-9-7-6-8-10-21/h6-14,19-20H,15-18H2,1-5H3