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

Systemtic Name: 7-[3-(4-chlorophenyl)sulfanyl-2-methyl-propyl]-3-methyl-8-piperidin-1-yl-purine-2,6-dione Openeye Name: 7-[3-(4-chlorophenyl)sulfanyl-2-methyl-propyl]-3-methyl-8-(1-piperidyl)purine-2,6-dione CAS Name: 7-[3-[(4-chlorophenyl)thio]-2-methylpropyl]-3-methyl-8-(1-piperidinyl)purine-2,6-dione IUPAC Name: 7-[3-(4-chlorophenyl)sulfanyl-2-methylpropyl]-3-methyl-8-piperidin-1-ylpurine-2,6-dione Traditional Name: 7-[3-[(4-chlorophenyl)thio]-2-methyl-propyl]-3-methyl-8-piperidino-xanthine Formula: C21H26ClN5O2S MolecularWeight: 447.98144

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Descriptors Computed from Structure

Canonical SMILES:

CC(CN1C2=C(N=C1N3CCCCC3)N(C(=O)NC2=O)C)CSC4=CC=C(C=C4)Cl

Isomeric SMILES

CC(CN1C2=C(N=C1N3CCCCC3)N(C(=O)NC2=O)C)CSC4=CC=C(C=C4)Cl

InChI

InChI=1S/C21H26ClN5O2S/c1-14(13-30-16-8-6-15(22)7-9-16)12-27-17-18(25(2)21(29)24-19(17)28)23-20(27)26-10-4-3-5-11-26/h6-9,14H,3-5,10-13H2,1-2H3,(H,24,28,29)