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

Systemtic Name: 7-(3-methylbutyl)-1-[2-(4-methylphenoxy)ethyl]-3-(phenylmethyl)purine-2,6-dione Openeye Name: 3-benzyl-7-isopentyl-1-[2-(4-methylphenoxy)ethyl]purine-2,6-dione CAS Name: 7-(3-methylbutyl)-1-[2-(4-methylphenoxy)ethyl]-3-(phenylmethyl)purine-2,6-dione IUPAC Name: 3-benzyl-7-(3-methylbutyl)-1-[2-(4-methylphenoxy)ethyl]purine-2,6-dione Traditional Name: 3-benzyl-7-isoamyl-1-[2-(4-methylphenoxy)ethyl]xanthine Formula: C26H30N4O3 MolecularWeight: 446.5414

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)OCCN2C(=O)C3=C(N=CN3CCC(C)C)N(C2=O)CC4=CC=CC=C4

Isomeric SMILES

CC1=CC=C(C=C1)OCCN2C(=O)C3=C(N=CN3CCC(C)C)N(C2=O)CC4=CC=CC=C4

InChI

InChI=1S/C26H30N4O3/c1-19(2)13-14-28-18-27-24-23(28)25(31)29(15-16-33-22-11-9-20(3)10-12-22)26(32)30(24)17-21-7-5-4-6-8-21/h4-12,18-19H,13-17H2,1-3H3