3-butyl-7-(4-methylphenyl)sulfonyl-purine-2,6-dione

Systemtic Name: 3-butyl-7-(4-methylphenyl)sulfonyl-purine-2,6-dione Openeye Name: 3-butyl-7-(p-tolylsulfonyl)purine-2,6-dione CAS Name: 3-butyl-7-(4-methylphenyl)sulfonylpurine-2,6-dione IUPAC Name: 3-butyl-7-(4-methylphenyl)sulfonylpurine-2,6-dione Traditional Name: 3-butyl-7-tosyl-xanthine Formula: C16H18N4O4S MolecularWeight: 362.40352

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Descriptors Computed from Structure

Canonical SMILES:

CCCCN1C2=C(C(=O)NC1=O)N(C=N2)S(=O)(=O)C3=CC=C(C=C3)C

Isomeric SMILES

CCCCN1C2=C(C(=O)NC1=O)N(C=N2)S(=O)(=O)C3=CC=C(C=C3)C

InChI

InChI=1S/C16H18N4O4S/c1-3-4-9-19-14-13(15(21)18-16(19)22)20(10-17-14)25(23,24)12-7-5-11(2)6-8-12/h5-8,10H,3-4,9H2,1-2H3,(H,18,21,22)