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

Systemtic Name: 7-cyclopentyl-1-[2-(2,5-dimethylphenyl)-2-oxidanylidene-ethyl]-3-(phenylmethyl)purine-2,6-dione Openeye Name: 3-benzyl-7-cyclopentyl-1-[2-(2,5-dimethylphenyl)-2-oxo-ethyl]purine-2,6-dione CAS Name: 7-cyclopentyl-1-[2-(2,5-dimethylphenyl)-2-oxoethyl]-3-(phenylmethyl)purine-2,6-dione IUPAC Name: 3-benzyl-7-cyclopentyl-1-[2-(2,5-dimethylphenyl)-2-oxoethyl]purine-2,6-dione Traditional Name: 3-benzyl-7-cyclopentyl-1-[2-(2,5-dimethylphenyl)-2-keto-ethyl]xanthine Formula: C27H28N4O3 MolecularWeight: 456.53622

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(C=C1)C)C(=O)CN2C(=O)C3=C(N=CN3C4CCCC4)N(C2=O)CC5=CC=CC=C5

Isomeric SMILES

CC1=CC(=C(C=C1)C)C(=O)CN2C(=O)C3=C(N=CN3C4CCCC4)N(C2=O)CC5=CC=CC=C5

InChI

InChI=1S/C27H28N4O3/c1-18-12-13-19(2)22(14-18)23(32)16-30-26(33)24-25(28-17-31(24)21-10-6-7-11-21)29(27(30)34)15-20-8-4-3-5-9-20/h3-5,8-9,12-14,17,21H,6-7,10-11,15-16H2,1-2H3