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

Systemtic Name: 1-[(4-tert-butyl-2,6-dimethyl-phenyl)methyl]-7-(3-methylbutyl)-3-(phenylmethyl)purine-2,6-dione Openeye Name: 3-benzyl-1-[(4-tert-butyl-2,6-dimethyl-phenyl)methyl]-7-isopentyl-purine-2,6-dione CAS Name: 1-[(4-tert-butyl-2,6-dimethylphenyl)methyl]-7-(3-methylbutyl)-3-(phenylmethyl)purine-2,6-dione IUPAC Name: 3-benzyl-1-[(4-tert-butyl-2,6-dimethylphenyl)methyl]-7-(3-methylbutyl)purine-2,6-dione Traditional Name: 3-benzyl-1-(4-tert-butyl-2,6-dimethyl-benzyl)-7-isoamyl-xanthine Formula: C30H38N4O2 MolecularWeight: 486.64832

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=CC(=C1CN2C(=O)C3=C(N=CN3CCC(C)C)N(C2=O)CC4=CC=CC=C4)C)C(C)(C)C

Isomeric SMILES

CC1=CC(=CC(=C1CN2C(=O)C3=C(N=CN3CCC(C)C)N(C2=O)CC4=CC=CC=C4)C)C(C)(C)C

InChI

InChI=1S/C30H38N4O2/c1-20(2)13-14-32-19-31-27-26(32)28(35)34(29(36)33(27)17-23-11-9-8-10-12-23)18-25-21(3)15-24(16-22(25)4)30(5,6)7/h8-12,15-16,19-20H,13-14,17-18H2,1-7H3