7-cyclopentyl-1-[2-(2,5-dimethylphenoxy)ethyl]-3-(phenylmethyl)purine-2,6-dione

Systemtic Name: 7-cyclopentyl-1-[2-(2,5-dimethylphenoxy)ethyl]-3-(phenylmethyl)purine-2,6-dione Openeye Name: 3-benzyl-7-cyclopentyl-1-[2-(2,5-dimethylphenoxy)ethyl]purine-2,6-dione CAS Name: 7-cyclopentyl-1-[2-(2,5-dimethylphenoxy)ethyl]-3-(phenylmethyl)purine-2,6-dione IUPAC Name: 3-benzyl-7-cyclopentyl-1-[2-(2,5-dimethylphenoxy)ethyl]purine-2,6-dione Traditional Name: 3-benzyl-7-cyclopentyl-1-[2-(2,5-dimethylphenoxy)ethyl]xanthine Formula: C27H30N4O3 MolecularWeight: 458.5521

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(C=C1)C)OCCN2C(=O)C3=C(N=CN3C4CCCC4)N(C2=O)CC5=CC=CC=C5

Isomeric SMILES

CC1=CC(=C(C=C1)C)OCCN2C(=O)C3=C(N=CN3C4CCCC4)N(C2=O)CC5=CC=CC=C5

InChI

InChI=1S/C27H30N4O3/c1-19-12-13-20(2)23(16-19)34-15-14-29-26(32)24-25(28-18-31(24)22-10-6-7-11-22)30(27(29)33)17-21-8-4-3-5-9-21/h3-5,8-9,12-13,16,18,22H,6-7,10-11,14-15,17H2,1-2H3