1-[2-(4-methylphenoxy)ethyl]-7-(2-methylpropyl)-3-(phenylmethyl)purine-2,6-dione

Systemtic Name: 1-[2-(4-methylphenoxy)ethyl]-7-(2-methylpropyl)-3-(phenylmethyl)purine-2,6-dione Openeye Name: 3-benzyl-7-isobutyl-1-[2-(4-methylphenoxy)ethyl]purine-2,6-dione CAS Name: 1-[2-(4-methylphenoxy)ethyl]-7-(2-methylpropyl)-3-(phenylmethyl)purine-2,6-dione IUPAC Name: 3-benzyl-1-[2-(4-methylphenoxy)ethyl]-7-(2-methylpropyl)purine-2,6-dione Traditional Name: 3-benzyl-7-isobutyl-1-[2-(4-methylphenoxy)ethyl]xanthine Formula: C25H28N4O3 MolecularWeight: 432.51482

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)OCCN2C(=O)C3=C(N=CN3CC(C)C)N(C2=O)CC4=CC=CC=C4

Isomeric SMILES

CC1=CC=C(C=C1)OCCN2C(=O)C3=C(N=CN3CC(C)C)N(C2=O)CC4=CC=CC=C4

InChI

InChI=1S/C25H28N4O3/c1-18(2)15-27-17-26-23-22(27)24(30)28(13-14-32-21-11-9-19(3)10-12-21)25(31)29(23)16-20-7-5-4-6-8-20/h4-12,17-18H,13-16H2,1-3H3