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

Systemtic Name: 8-(azepan-1-yl)-7-[2-(4-chlorophenyl)sulfanylethyl]-3-methyl-purine-2,6-dione Openeye Name: 8-(azepan-1-yl)-7-[2-(4-chlorophenyl)sulfanylethyl]-3-methyl-purine-2,6-dione CAS Name: 8-(1-azepanyl)-7-[2-[(4-chlorophenyl)thio]ethyl]-3-methylpurine-2,6-dione IUPAC Name: 8-(azepan-1-yl)-7-[2-(4-chlorophenyl)sulfanylethyl]-3-methylpurine-2,6-dione Traditional Name: 8-(azepan-1-yl)-7-[2-[(4-chlorophenyl)thio]ethyl]-3-methyl-xanthine Formula: C20H24ClN5O2S MolecularWeight: 433.95486

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)NC1=O)N(C(=N2)N3CCCCCC3)CCSC4=CC=C(C=C4)Cl

Isomeric SMILES

CN1C2=C(C(=O)NC1=O)N(C(=N2)N3CCCCCC3)CCSC4=CC=C(C=C4)Cl

InChI

InChI=1S/C20H24ClN5O2S/c1-24-17-16(18(27)23-20(24)28)26(12-13-29-15-8-6-14(21)7-9-15)19(22-17)25-10-4-2-3-5-11-25/h6-9H,2-5,10-13H2,1H3,(H,23,27,28)