3-methyl-7-phenethyl-8-propan-2-ylsulfanyl-purine-2,6-dione

Systemtic Name: 3-methyl-7-phenethyl-8-propan-2-ylsulfanyl-purine-2,6-dione Openeye Name: 8-isopropylsulfanyl-3-methyl-7-phenethyl-purine-2,6-dione CAS Name: 3-methyl-7-phenethyl-8-(propan-2-ylthio)purine-2,6-dione IUPAC Name: 3-methyl-7-phenethyl-8-propan-2-ylsulfanylpurine-2,6-dione Traditional Name: 8-(isopropylthio)-3-methyl-7-phenethyl-xanthine Formula: C17H20N4O2S MolecularWeight: 344.4313

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)SC1=NC2=C(N1CCC3=CC=CC=C3)C(=O)NC(=O)N2C

Isomeric SMILES

CC(C)SC1=NC2=C(N1CCC3=CC=CC=C3)C(=O)NC(=O)N2C

InChI

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