1-[3-[(6-chloranyl-1H-benzimidazol-2-yl)sulfanyl]propyl]-3,7-dimethyl-purine-2,6-dione

Systemtic Name: 1-[3-[(6-chloranyl-1H-benzimidazol-2-yl)sulfanyl]propyl]-3,7-dimethyl-purine-2,6-dione Openeye Name: 1-[3-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]propyl]-3,7-dimethyl-purine-2,6-dione CAS Name: 1-[3-[(6-chloro-1H-benzimidazol-2-yl)thio]propyl]-3,7-dimethylpurine-2,6-dione IUPAC Name: 1-[3-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]propyl]-3,7-dimethylpurine-2,6-dione Traditional Name: 1-[3-[(6-chloro-1H-benzimidazol-2-yl)thio]propyl]-3,7-dimethyl-xanthine Formula: C17H17ClN6O2S MolecularWeight: 404.87388

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Descriptors Computed from Structure

Canonical SMILES:

CN1C=NC2=C1C(=O)N(C(=O)N2C)CCCSC3=NC4=C(N3)C=C(C=C4)Cl

Isomeric SMILES

CN1C=NC2=C1C(=O)N(C(=O)N2C)CCCSC3=NC4=C(N3)C=C(C=C4)Cl

InChI

InChI=1S/C17H17ClN6O2S/c1-22-9-19-14-13(22)15(25)24(17(26)23(14)2)6-3-7-27-16-20-11-5-4-10(18)8-12(11)21-16/h4-5,8-9H,3,6-7H2,1-2H3,(H,20,21)