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

Systemtic Name: 8-(azepan-1-yl)-7-[3-(4-chlorophenyl)sulfanyl-2-methyl-propyl]-3-methyl-purine-2,6-dione Openeye Name: 8-(azepan-1-yl)-7-[3-(4-chlorophenyl)sulfanyl-2-methyl-propyl]-3-methyl-purine-2,6-dione CAS Name: 8-(1-azepanyl)-7-[3-[(4-chlorophenyl)thio]-2-methylpropyl]-3-methylpurine-2,6-dione IUPAC Name: 8-(azepan-1-yl)-7-[3-(4-chlorophenyl)sulfanyl-2-methylpropyl]-3-methylpurine-2,6-dione Traditional Name: 8-(azepan-1-yl)-7-[3-[(4-chlorophenyl)thio]-2-methyl-propyl]-3-methyl-xanthine Formula: C22H28ClN5O2S MolecularWeight: 462.00802

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Descriptors Computed from Structure

Canonical SMILES:

CC(CN1C2=C(N=C1N3CCCCCC3)N(C(=O)NC2=O)C)CSC4=CC=C(C=C4)Cl

Isomeric SMILES

CC(CN1C2=C(N=C1N3CCCCCC3)N(C(=O)NC2=O)C)CSC4=CC=C(C=C4)Cl

InChI

InChI=1S/C22H28ClN5O2S/c1-15(14-31-17-9-7-16(23)8-10-17)13-28-18-19(26(2)22(30)25-20(18)29)24-21(28)27-11-5-3-4-6-12-27/h7-10,15H,3-6,11-14H2,1-2H3,(H,25,29,30)