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

Systemtic Name: 8-(azepan-1-yl)-7-[2-(4-chlorophenyl)sulfanylethyl]-1,3-dimethyl-purine-2,6-dione Openeye Name: 8-(azepan-1-yl)-7-[2-(4-chlorophenyl)sulfanylethyl]-1,3-dimethyl-purine-2,6-dione CAS Name: 8-(1-azepanyl)-7-[2-[(4-chlorophenyl)thio]ethyl]-1,3-dimethylpurine-2,6-dione IUPAC Name: 8-(azepan-1-yl)-7-[2-(4-chlorophenyl)sulfanylethyl]-1,3-dimethylpurine-2,6-dione Traditional Name: 8-(azepan-1-yl)-7-[2-[(4-chlorophenyl)thio]ethyl]-1,3-dimethyl-xanthine Formula: C21H26ClN5O2S MolecularWeight: 447.98144

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)N3CCCCCC3)CCSC4=CC=C(C=C4)Cl

Isomeric SMILES

CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)N3CCCCCC3)CCSC4=CC=C(C=C4)Cl

InChI

InChI=1S/C21H26ClN5O2S/c1-24-18-17(19(28)25(2)21(24)29)27(13-14-30-16-9-7-15(22)8-10-16)20(23-18)26-11-5-3-4-6-12-26/h7-10H,3-6,11-14H2,1-2H3