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

Systemtic Name: 1-[3-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]propyl]-3,7-dimethyl-purine-2,6-dione Openeye Name: 1-[3-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]propyl]-3,7-dimethyl-purine-2,6-dione CAS Name: 1-[3-[(6-ethoxy-1H-benzimidazol-2-yl)thio]propyl]-3,7-dimethylpurine-2,6-dione IUPAC Name: 1-[3-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]propyl]-3,7-dimethylpurine-2,6-dione Traditional Name: 1-[3-[(6-ethoxy-1H-benzimidazol-2-yl)thio]propyl]-3,7-dimethyl-xanthine Formula: C19H22N6O3S MolecularWeight: 414.48138

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Descriptors Computed from Structure

Canonical SMILES:

CCOC1=CC2=C(C=C1)N=C(N2)SCCCN3C(=O)C4=C(N=CN4C)N(C3=O)C

Isomeric SMILES

CCOC1=CC2=C(C=C1)N=C(N2)SCCCN3C(=O)C4=C(N=CN4C)N(C3=O)C

InChI

InChI=1S/C19H22N6O3S/c1-4-28-12-6-7-13-14(10-12)22-18(21-13)29-9-5-8-25-17(26)15-16(20-11-23(15)2)24(3)19(25)27/h6-7,10-11H,4-5,8-9H2,1-3H3,(H,21,22)