1,3-dibutyl-7-(4-chloranyl-2,5-dimethyl-phenyl)sulfonyl-purine-2,6-dione

Systemtic Name: 1,3-dibutyl-7-(4-chloranyl-2,5-dimethyl-phenyl)sulfonyl-purine-2,6-dione Openeye Name: 1,3-dibutyl-7-(4-chloro-2,5-dimethyl-phenyl)sulfonyl-purine-2,6-dione CAS Name: 1,3-dibutyl-7-(4-chloro-2,5-dimethylphenyl)sulfonylpurine-2,6-dione IUPAC Name: 1,3-dibutyl-7-(4-chloro-2,5-dimethylphenyl)sulfonylpurine-2,6-dione Traditional Name: 1,3-dibutyl-7-(4-chloro-2,5-dimethyl-phenyl)sulfonyl-xanthine Formula: C21H27ClN4O4S MolecularWeight: 466.98148

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H27ClN4O4S/c1-5-7-9-24-19-18(20(27)25(21(24)28)10-8-6-2)26(13-23-19)31(29,30)17-12-14(3)16(22)11-15(17)4/h11-13H,5-10H2,1-4H3