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

Systemtic Name: 1-[2-(5-chloranylthiophen-2-yl)-2-oxidanylidene-ethyl]-7-cyclopentyl-3-(phenylmethyl)purine-2,6-dione Openeye Name: 3-benzyl-1-[2-(5-chloro-2-thienyl)-2-oxo-ethyl]-7-cyclopentyl-purine-2,6-dione CAS Name: 1-[2-(5-chloro-2-thiophenyl)-2-oxoethyl]-7-cyclopentyl-3-(phenylmethyl)purine-2,6-dione IUPAC Name: 3-benzyl-1-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-7-cyclopentylpurine-2,6-dione Traditional Name: 3-benzyl-1-[2-(5-chloro-2-thienyl)-2-keto-ethyl]-7-cyclopentyl-xanthine Formula: C23H21ClN4O3S MolecularWeight: 468.95584

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Descriptors Computed from Structure

Canonical SMILES:

C1CCC(C1)N2C=NC3=C2C(=O)N(C(=O)N3CC4=CC=CC=C4)CC(=O)C5=CC=C(S5)Cl

Isomeric SMILES

C1CCC(C1)N2C=NC3=C2C(=O)N(C(=O)N3CC4=CC=CC=C4)CC(=O)C5=CC=C(S5)Cl

InChI

InChI=1S/C23H21ClN4O3S/c24-19-11-10-18(32-19)17(29)13-27-22(30)20-21(25-14-28(20)16-8-4-5-9-16)26(23(27)31)12-15-6-2-1-3-7-15/h1-3,6-7,10-11,14,16H,4-5,8-9,12-13H2