8-[(6-chloranyl-1,3-benzodioxol-5-yl)methylsulfanyl]-1,3,7-trimethyl-purine-2,6-dione

Systemtic Name: 8-[(6-chloranyl-1,3-benzodioxol-5-yl)methylsulfanyl]-1,3,7-trimethyl-purine-2,6-dione Openeye Name: 8-[(6-chloro-1,3-benzodioxol-5-yl)methylsulfanyl]-1,3,7-trimethyl-purine-2,6-dione CAS Name: 8-[(6-chloro-1,3-benzodioxol-5-yl)methylthio]-1,3,7-trimethylpurine-2,6-dione IUPAC Name: 8-[(6-chloro-1,3-benzodioxol-5-yl)methylsulfanyl]-1,3,7-trimethylpurine-2,6-dione Traditional Name: 8-[(6-chloro-1,3-benzodioxol-5-yl)methylthio]-1,3,7-trimethyl-xanthine Formula: C16H15ClN4O4S MolecularWeight: 394.8327

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(N=C1SCC3=CC4=C(C=C3Cl)OCO4)N(C(=O)N(C2=O)C)C

Isomeric SMILES

CN1C2=C(N=C1SCC3=CC4=C(C=C3Cl)OCO4)N(C(=O)N(C2=O)C)C

InChI

InChI=1S/C16H15ClN4O4S/c1-19-12-13(20(2)16(23)21(3)14(12)22)18-15(19)26-6-8-4-10-11(5-9(8)17)25-7-24-10/h4-5H,6-7H2,1-3H3