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

Systemtic Name: 1-[3-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]propyl]-3,7-dimethyl-purine-2,6-dione Openeye Name: 1-[3-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]propyl]-3,7-dimethyl-purine-2,6-dione CAS Name: 1-[3-[(6-methoxy-1H-benzimidazol-2-yl)thio]propyl]-3,7-dimethylpurine-2,6-dione IUPAC Name: 1-[3-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]propyl]-3,7-dimethylpurine-2,6-dione Traditional Name: 1-[3-[(6-methoxy-1H-benzimidazol-2-yl)thio]propyl]-3,7-dimethyl-xanthine Formula: C18H20N6O3S MolecularWeight: 400.4548

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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)OC

Isomeric SMILES

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

InChI

InChI=1S/C18H20N6O3S/c1-22-10-19-15-14(22)16(25)24(18(26)23(15)2)7-4-8-28-17-20-12-6-5-11(27-3)9-13(12)21-17/h5-6,9-10H,4,7-8H2,1-3H3,(H,20,21)