7-[(4-butan-2-ylsulfanylphenyl)methyl]-8-chloranyl-3-methyl-purine-2,6-dione

Systemtic Name: 7-[(4-butan-2-ylsulfanylphenyl)methyl]-8-chloranyl-3-methyl-purine-2,6-dione Openeye Name: 8-chloro-3-methyl-7-[(4-sec-butylsulfanylphenyl)methyl]purine-2,6-dione CAS Name: 7-[[4-(butan-2-ylthio)phenyl]methyl]-8-chloro-3-methylpurine-2,6-dione IUPAC Name: 7-[(4-butan-2-ylsulfanylphenyl)methyl]-8-chloro-3-methylpurine-2,6-dione Traditional Name: 8-chloro-3-methyl-7-[4-(sec-butylthio)benzyl]xanthine Formula: C17H19ClN4O2S MolecularWeight: 378.87636

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)SC1=CC=C(C=C1)CN2C3=C(N=C2Cl)N(C(=O)NC3=O)C

Isomeric SMILES

CCC(C)SC1=CC=C(C=C1)CN2C3=C(N=C2Cl)N(C(=O)NC3=O)C

InChI

InChI=1S/C17H19ClN4O2S/c1-4-10(2)25-12-7-5-11(6-8-12)9-22-13-14(19-16(22)18)21(3)17(24)20-15(13)23/h5-8,10H,4,9H2,1-3H3,(H,20,23,24)