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

Systemtic Name: 8-chloranyl-3-methyl-7-[(4-prop-2-enylsulfanylphenyl)methyl]purine-2,6-dione Openeye Name: 7-[(4-allylsulfanylphenyl)methyl]-8-chloro-3-methyl-purine-2,6-dione CAS Name: 8-chloro-3-methyl-7-[[4-(prop-2-enylthio)phenyl]methyl]purine-2,6-dione IUPAC Name: 8-chloro-3-methyl-7-[(4-prop-2-enylsulfanylphenyl)methyl]purine-2,6-dione Traditional Name: 7-[4-(allylthio)benzyl]-8-chloro-3-methyl-xanthine Formula: C16H15ClN4O2S MolecularWeight: 362.8339

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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)SCC=C

Isomeric SMILES

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

InChI

InChI=1S/C16H15ClN4O2S/c1-3-8-24-11-6-4-10(5-7-11)9-21-12-13(18-15(21)17)20(2)16(23)19-14(12)22/h3-7H,1,8-9H2,2H3,(H,19,22,23)