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

Systemtic Name: 1-[(4-tert-butyl-2,6-dimethyl-phenyl)methyl]-7-(2-methoxyethyl)-3-(phenylmethyl)purine-2,6-dione Openeye Name: 3-benzyl-1-[(4-tert-butyl-2,6-dimethyl-phenyl)methyl]-7-(2-methoxyethyl)purine-2,6-dione CAS Name: 1-[(4-tert-butyl-2,6-dimethylphenyl)methyl]-7-(2-methoxyethyl)-3-(phenylmethyl)purine-2,6-dione IUPAC Name: 3-benzyl-1-[(4-tert-butyl-2,6-dimethylphenyl)methyl]-7-(2-methoxyethyl)purine-2,6-dione Traditional Name: 3-benzyl-1-(4-tert-butyl-2,6-dimethyl-benzyl)-7-(2-methoxyethyl)xanthine Formula: C28H34N4O3 MolecularWeight: 474.59456

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=CC(=C1CN2C(=O)C3=C(N=CN3CCOC)N(C2=O)CC4=CC=CC=C4)C)C(C)(C)C

Isomeric SMILES

CC1=CC(=CC(=C1CN2C(=O)C3=C(N=CN3CCOC)N(C2=O)CC4=CC=CC=C4)C)C(C)(C)C

InChI

InChI=1S/C28H34N4O3/c1-19-14-22(28(3,4)5)15-20(2)23(19)17-32-26(33)24-25(29-18-30(24)12-13-35-6)31(27(32)34)16-21-10-8-7-9-11-21/h7-11,14-15,18H,12-13,16-17H2,1-6H3