1,3-dibutyl-8-methyl-7-(4-methylphenyl)sulfonyl-purine-2,6-dione

Systemtic Name: 1,3-dibutyl-8-methyl-7-(4-methylphenyl)sulfonyl-purine-2,6-dione Openeye Name: 1,3-dibutyl-8-methyl-7-(p-tolylsulfonyl)purine-2,6-dione CAS Name: 1,3-dibutyl-8-methyl-7-(4-methylphenyl)sulfonylpurine-2,6-dione IUPAC Name: 1,3-dibutyl-8-methyl-7-(4-methylphenyl)sulfonylpurine-2,6-dione Traditional Name: 1,3-dibutyl-8-methyl-7-tosyl-xanthine Formula: C21H28N4O4S MolecularWeight: 432.53642

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H28N4O4S/c1-5-7-13-23-19-18(20(26)24(21(23)27)14-8-6-2)25(16(4)22-19)30(28,29)17-11-9-15(3)10-12-17/h9-12H,5-8,13-14H2,1-4H3