3-[(2-chlorophenyl)methyl]-7-methyl-8-(3-methylbutylsulfanyl)purine-2,6-dione

Systemtic Name: 3-[(2-chlorophenyl)methyl]-7-methyl-8-(3-methylbutylsulfanyl)purine-2,6-dione Openeye Name: 3-[(2-chlorophenyl)methyl]-8-isopentylsulfanyl-7-methyl-purine-2,6-dione CAS Name: 3-[(2-chlorophenyl)methyl]-7-methyl-8-(3-methylbutylthio)purine-2,6-dione IUPAC Name: 3-[(2-chlorophenyl)methyl]-7-methyl-8-(3-methylbutylsulfanyl)purine-2,6-dione Traditional Name: 3-(2-chlorobenzyl)-8-(isoamylthio)-7-methyl-xanthine Formula: C18H21ClN4O2S MolecularWeight: 392.90294

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CCSC1=NC2=C(N1C)C(=O)NC(=O)N2CC3=CC=CC=C3Cl

Isomeric SMILES

CC(C)CCSC1=NC2=C(N1C)C(=O)NC(=O)N2CC3=CC=CC=C3Cl

InChI

InChI=1S/C18H21ClN4O2S/c1-11(2)8-9-26-18-20-15-14(22(18)3)16(24)21-17(25)23(15)10-12-6-4-5-7-13(12)19/h4-7,11H,8-10H2,1-3H3,(H,21,24,25)