1-[3-(5-chloranyl-1-propyl-benzimidazol-2-yl)sulfanylpropyl]-3,7-dimethyl-purine-2,6-dione

Systemtic Name: 1-[3-(5-chloranyl-1-propyl-benzimidazol-2-yl)sulfanylpropyl]-3,7-dimethyl-purine-2,6-dione Openeye Name: 1-[3-(5-chloro-1-propyl-benzimidazol-2-yl)sulfanylpropyl]-3,7-dimethyl-purine-2,6-dione CAS Name: 1-[3-[(5-chloro-1-propyl-2-benzimidazolyl)thio]propyl]-3,7-dimethylpurine-2,6-dione IUPAC Name: 1-[3-(5-chloro-1-propylbenzimidazol-2-yl)sulfanylpropyl]-3,7-dimethylpurine-2,6-dione Traditional Name: 1-[3-[(5-chloro-1-propyl-benzimidazol-2-yl)thio]propyl]-3,7-dimethyl-xanthine Formula: C20H23ClN6O2S MolecularWeight: 446.95362

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Descriptors Computed from Structure

Canonical SMILES:

CCCN1C2=C(C=C(C=C2)Cl)N=C1SCCCN3C(=O)C4=C(N=CN4C)N(C3=O)C

Isomeric SMILES

CCCN1C2=C(C=C(C=C2)Cl)N=C1SCCCN3C(=O)C4=C(N=CN4C)N(C3=O)C

InChI

InChI=1S/C20H23ClN6O2S/c1-4-8-26-15-7-6-13(21)11-14(15)23-19(26)30-10-5-9-27-18(28)16-17(22-12-24(16)2)25(3)20(27)29/h6-7,11-12H,4-5,8-10H2,1-3H3