8-(4-chloranylbutylsulfanyl)-3-methyl-7-phenethyl-purine-2,6-dione

Systemtic Name: 8-(4-chloranylbutylsulfanyl)-3-methyl-7-phenethyl-purine-2,6-dione Openeye Name: 8-(4-chlorobutylsulfanyl)-3-methyl-7-phenethyl-purine-2,6-dione CAS Name: 8-(4-chlorobutylthio)-3-methyl-7-phenethylpurine-2,6-dione IUPAC Name: 8-(4-chlorobutylsulfanyl)-3-methyl-7-phenethylpurine-2,6-dione Traditional Name: 8-(4-chlorobutylthio)-3-methyl-7-phenethyl-xanthine Formula: C18H21ClN4O2S MolecularWeight: 392.90294

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)NC1=O)N(C(=N2)SCCCCCl)CCC3=CC=CC=C3

Isomeric SMILES

CN1C2=C(C(=O)NC1=O)N(C(=N2)SCCCCCl)CCC3=CC=CC=C3

InChI

InChI=1S/C18H21ClN4O2S/c1-22-15-14(16(24)21-17(22)25)23(11-9-13-7-3-2-4-8-13)18(20-15)26-12-6-5-10-19/h2-4,7-8H,5-6,9-12H2,1H3,(H,21,24,25)