3-methyl-8-phenethylsulfanyl-7-propan-2-yl-purine-2,6-dione

Systemtic Name: 3-methyl-8-phenethylsulfanyl-7-propan-2-yl-purine-2,6-dione Openeye Name: 7-isopropyl-3-methyl-8-phenethylsulfanyl-purine-2,6-dione CAS Name: 3-methyl-8-(phenethylthio)-7-propan-2-ylpurine-2,6-dione IUPAC Name: 3-methyl-8-phenethylsulfanyl-7-propan-2-ylpurine-2,6-dione Traditional Name: 7-isopropyl-3-methyl-8-(phenethylthio)xanthine Formula: C17H20N4O2S MolecularWeight: 344.4313

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)N1C2=C(N=C1SCCC3=CC=CC=C3)N(C(=O)NC2=O)C

Isomeric SMILES

CC(C)N1C2=C(N=C1SCCC3=CC=CC=C3)N(C(=O)NC2=O)C

InChI

InChI=1S/C17H20N4O2S/c1-11(2)21-13-14(20(3)16(23)19-15(13)22)18-17(21)24-10-9-12-7-5-4-6-8-12/h4-8,11H,9-10H2,1-3H3,(H,19,22,23)