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

Systemtic Name: 7-cyclopentyl-1-[2-(2-methylphenoxy)ethyl]-3-(phenylmethyl)purine-2,6-dione Openeye Name: 3-benzyl-7-cyclopentyl-1-[2-(2-methylphenoxy)ethyl]purine-2,6-dione CAS Name: 7-cyclopentyl-1-[2-(2-methylphenoxy)ethyl]-3-(phenylmethyl)purine-2,6-dione IUPAC Name: 3-benzyl-7-cyclopentyl-1-[2-(2-methylphenoxy)ethyl]purine-2,6-dione Traditional Name: 3-benzyl-7-cyclopentyl-1-[2-(2-methylphenoxy)ethyl]xanthine Formula: C26H28N4O3 MolecularWeight: 444.52552

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=CC=C1OCCN2C(=O)C3=C(N=CN3C4CCCC4)N(C2=O)CC5=CC=CC=C5

Isomeric SMILES

CC1=CC=CC=C1OCCN2C(=O)C3=C(N=CN3C4CCCC4)N(C2=O)CC5=CC=CC=C5

InChI

InChI=1S/C26H28N4O3/c1-19-9-5-8-14-22(19)33-16-15-28-25(31)23-24(27-18-30(23)21-12-6-7-13-21)29(26(28)32)17-20-10-3-2-4-11-20/h2-5,8-11,14,18,21H,6-7,12-13,15-17H2,1H3