7-[(E)-but-2-enyl]-3-methyl-8-[(3-methylphenyl)methylsulfanyl]purine-2,6-dione

Systemtic Name: 7-[(E)-but-2-enyl]-3-methyl-8-[(3-methylphenyl)methylsulfanyl]purine-2,6-dione Openeye Name: 7-[(E)-but-2-enyl]-3-methyl-8-(m-tolylmethylsulfanyl)purine-2,6-dione CAS Name: 7-[(E)-but-2-enyl]-3-methyl-8-[(3-methylphenyl)methylthio]purine-2,6-dione IUPAC Name: 7-[(E)-but-2-enyl]-3-methyl-8-[(3-methylphenyl)methylsulfanyl]purine-2,6-dione Traditional Name: 7-[(E)-but-2-enyl]-3-methyl-8-[(3-methylbenzyl)thio]xanthine Formula: C18H20N4O2S MolecularWeight: 356.442

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Descriptors Computed from Structure

Canonical SMILES:

CC=CCN1C2=C(N=C1SCC3=CC=CC(=C3)C)N(C(=O)NC2=O)C

Isomeric SMILES

C/C=C/CN1C2=C(N=C1SCC3=CC=CC(=C3)C)N(C(=O)NC2=O)C

InChI

InChI=1S/C18H20N4O2S/c1-4-5-9-22-14-15(21(3)17(24)20-16(14)23)19-18(22)25-11-13-8-6-7-12(2)10-13/h4-8,10H,9,11H2,1-3H3,(H,20,23,24)/b5-4+