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

Systemtic Name: 1-[(4-tert-butylphenyl)methyl]-7-(2-methoxyethyl)-3-(phenylmethyl)purine-2,6-dione Openeye Name: 3-benzyl-1-[(4-tert-butylphenyl)methyl]-7-(2-methoxyethyl)purine-2,6-dione CAS Name: 1-[(4-tert-butylphenyl)methyl]-7-(2-methoxyethyl)-3-(phenylmethyl)purine-2,6-dione IUPAC Name: 3-benzyl-1-[(4-tert-butylphenyl)methyl]-7-(2-methoxyethyl)purine-2,6-dione Traditional Name: 3-benzyl-1-(4-tert-butylbenzyl)-7-(2-methoxyethyl)xanthine Formula: C26H30N4O3 MolecularWeight: 446.5414

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)C1=CC=C(C=C1)CN2C(=O)C3=C(N=CN3CCOC)N(C2=O)CC4=CC=CC=C4

Isomeric SMILES

CC(C)(C)C1=CC=C(C=C1)CN2C(=O)C3=C(N=CN3CCOC)N(C2=O)CC4=CC=CC=C4

InChI

InChI=1S/C26H30N4O3/c1-26(2,3)21-12-10-20(11-13-21)17-30-24(31)22-23(27-18-28(22)14-15-33-4)29(25(30)32)16-19-8-6-5-7-9-19/h5-13,18H,14-17H2,1-4H3