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

Systemtic Name: 3-butyl-1-(3-methylbut-2-enyl)-7-(4-methylphenyl)sulfonyl-purine-2,6-dione Openeye Name: 3-butyl-1-(3-methylbut-2-enyl)-7-(p-tolylsulfonyl)purine-2,6-dione CAS Name: 3-butyl-1-(3-methylbut-2-enyl)-7-(4-methylphenyl)sulfonylpurine-2,6-dione IUPAC Name: 3-butyl-1-(3-methylbut-2-enyl)-7-(4-methylphenyl)sulfonylpurine-2,6-dione Traditional Name: 3-butyl-1-(3-methylbut-2-enyl)-7-tosyl-xanthine Formula: C21H26N4O4S MolecularWeight: 430.52054

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H26N4O4S/c1-5-6-12-23-19-18(20(26)24(21(23)27)13-11-15(2)3)25(14-22-19)30(28,29)17-9-7-16(4)8-10-17/h7-11,14H,5-6,12-13H2,1-4H3