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

Systemtic Name: 7-cyclopentyl-1-[2-(5-ethylthiophen-2-yl)-2-oxidanylidene-ethyl]-3-(phenylmethyl)purine-2,6-dione Openeye Name: 3-benzyl-7-cyclopentyl-1-[2-(5-ethyl-2-thienyl)-2-oxo-ethyl]purine-2,6-dione CAS Name: 7-cyclopentyl-1-[2-(5-ethyl-2-thiophenyl)-2-oxoethyl]-3-(phenylmethyl)purine-2,6-dione IUPAC Name: 3-benzyl-7-cyclopentyl-1-[2-(5-ethylthiophen-2-yl)-2-oxoethyl]purine-2,6-dione Traditional Name: 3-benzyl-7-cyclopentyl-1-[2-(5-ethyl-2-thienyl)-2-keto-ethyl]xanthine Formula: C25H26N4O3S MolecularWeight: 462.56394

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Descriptors Computed from Structure

Canonical SMILES:

CCC1=CC=C(S1)C(=O)CN2C(=O)C3=C(N=CN3C4CCCC4)N(C2=O)CC5=CC=CC=C5

Isomeric SMILES

CCC1=CC=C(S1)C(=O)CN2C(=O)C3=C(N=CN3C4CCCC4)N(C2=O)CC5=CC=CC=C5

InChI

InChI=1S/C25H26N4O3S/c1-2-19-12-13-21(33-19)20(30)15-28-24(31)22-23(26-16-29(22)18-10-6-7-11-18)27(25(28)32)14-17-8-4-3-5-9-17/h3-5,8-9,12-13,16,18H,2,6-7,10-11,14-15H2,1H3