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

Systemtic Name: 3-methyl-8-(2-methylpropylsulfanyl)-7-phenethyl-purine-2,6-dione Openeye Name: 8-isobutylsulfanyl-3-methyl-7-phenethyl-purine-2,6-dione CAS Name: 3-methyl-8-(2-methylpropylthio)-7-phenethylpurine-2,6-dione IUPAC Name: 3-methyl-8-(2-methylpropylsulfanyl)-7-phenethylpurine-2,6-dione Traditional Name: 8-(isobutylthio)-3-methyl-7-phenethyl-xanthine Formula: C18H22N4O2S MolecularWeight: 358.45788

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CSC1=NC2=C(N1CCC3=CC=CC=C3)C(=O)NC(=O)N2C

Isomeric SMILES

CC(C)CSC1=NC2=C(N1CCC3=CC=CC=C3)C(=O)NC(=O)N2C

InChI

InChI=1S/C18H22N4O2S/c1-12(2)11-25-18-19-15-14(16(23)20-17(24)21(15)3)22(18)10-9-13-7-5-4-6-8-13/h4-8,12H,9-11H2,1-3H3,(H,20,23,24)