8-but-3-en-2-ylsulfanyl-3-methyl-7-(phenylmethyl)purine-2,6-dione

Systemtic Name: 8-but-3-en-2-ylsulfanyl-3-methyl-7-(phenylmethyl)purine-2,6-dione Openeye Name: 7-benzyl-3-methyl-8-(1-methylallylsulfanyl)purine-2,6-dione CAS Name: 8-(but-3-en-2-ylthio)-3-methyl-7-(phenylmethyl)purine-2,6-dione IUPAC Name: 7-benzyl-8-but-3-en-2-ylsulfanyl-3-methylpurine-2,6-dione Traditional Name: 7-benzyl-3-methyl-8-(1-methylallylthio)xanthine Formula: C17H18N4O2S MolecularWeight: 342.41542

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Descriptors Computed from Structure

Canonical SMILES:

CC(C=C)SC1=NC2=C(N1CC3=CC=CC=C3)C(=O)NC(=O)N2C

Isomeric SMILES

CC(C=C)SC1=NC2=C(N1CC3=CC=CC=C3)C(=O)NC(=O)N2C

InChI

InChI=1S/C17H18N4O2S/c1-4-11(2)24-17-18-14-13(15(22)19-16(23)20(14)3)21(17)10-12-8-6-5-7-9-12/h4-9,11H,1,10H2,2-3H3,(H,19,22,23)