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

Systemtic Name: 8-chloranyl-3-methyl-7-[(4-methylsulfanylphenyl)methyl]purine-2,6-dione Openeye Name: 8-chloro-3-methyl-7-[(4-methylsulfanylphenyl)methyl]purine-2,6-dione CAS Name: 8-chloro-3-methyl-7-[[4-(methylthio)phenyl]methyl]purine-2,6-dione IUPAC Name: 8-chloro-3-methyl-7-[(4-methylsulfanylphenyl)methyl]purine-2,6-dione Traditional Name: 8-chloro-3-methyl-7-[4-(methylthio)benzyl]xanthine Formula: C14H13ClN4O2S MolecularWeight: 336.79662

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)NC1=O)N(C(=N2)Cl)CC3=CC=C(C=C3)SC

Isomeric SMILES

CN1C2=C(C(=O)NC1=O)N(C(=N2)Cl)CC3=CC=C(C=C3)SC

InChI

InChI=1S/C14H13ClN4O2S/c1-18-11-10(12(20)17-14(18)21)19(13(15)16-11)7-8-3-5-9(22-2)6-4-8/h3-6H,7H2,1-2H3,(H,17,20,21)