3-butyl-1-ethyl-7-(4-methylphenyl)sulfonyl-purine-2,6-dione

Systemtic Name: 3-butyl-1-ethyl-7-(4-methylphenyl)sulfonyl-purine-2,6-dione Openeye Name: 3-butyl-1-ethyl-7-(p-tolylsulfonyl)purine-2,6-dione CAS Name: 3-butyl-1-ethyl-7-(4-methylphenyl)sulfonylpurine-2,6-dione IUPAC Name: 3-butyl-1-ethyl-7-(4-methylphenyl)sulfonylpurine-2,6-dione Traditional Name: 3-butyl-1-ethyl-7-tosyl-xanthine Formula: C18H22N4O4S MolecularWeight: 390.45668

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Descriptors Computed from Structure

Canonical SMILES:

CCCCN1C2=C(C(=O)N(C1=O)CC)N(C=N2)S(=O)(=O)C3=CC=C(C=C3)C

Isomeric SMILES

CCCCN1C2=C(C(=O)N(C1=O)CC)N(C=N2)S(=O)(=O)C3=CC=C(C=C3)C

InChI

InChI=1S/C18H22N4O4S/c1-4-6-11-21-16-15(17(23)20(5-2)18(21)24)22(12-19-16)27(25,26)14-9-7-13(3)8-10-14/h7-10,12H,4-6,11H2,1-3H3