7-[2-(4-chlorophenyl)sulfanylethyl]-8-(4-ethylpiperazin-1-yl)-3-methyl-purine-2,6-dione

Systemtic Name: 7-[2-(4-chlorophenyl)sulfanylethyl]-8-(4-ethylpiperazin-1-yl)-3-methyl-purine-2,6-dione Openeye Name: 7-[2-(4-chlorophenyl)sulfanylethyl]-8-(4-ethylpiperazin-1-yl)-3-methyl-purine-2,6-dione CAS Name: 7-[2-[(4-chlorophenyl)thio]ethyl]-8-(4-ethyl-1-piperazinyl)-3-methylpurine-2,6-dione IUPAC Name: 7-[2-(4-chlorophenyl)sulfanylethyl]-8-(4-ethylpiperazin-1-yl)-3-methylpurine-2,6-dione Traditional Name: 7-[2-[(4-chlorophenyl)thio]ethyl]-8-(4-ethylpiperazino)-3-methyl-xanthine Formula: C20H25ClN6O2S MolecularWeight: 448.9695

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Descriptors Computed from Structure

Canonical SMILES:

CCN1CCN(CC1)C2=NC3=C(N2CCSC4=CC=C(C=C4)Cl)C(=O)NC(=O)N3C

Isomeric SMILES

CCN1CCN(CC1)C2=NC3=C(N2CCSC4=CC=C(C=C4)Cl)C(=O)NC(=O)N3C

InChI

InChI=1S/C20H25ClN6O2S/c1-3-25-8-10-26(11-9-25)19-22-17-16(18(28)23-20(29)24(17)2)27(19)12-13-30-15-6-4-14(21)5-7-15/h4-7H,3,8-13H2,1-2H3,(H,23,28,29)