3-butyl-8-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanylmethyl]-7-ethyl-purine-2,6-dione

Systemtic Name: 3-butyl-8-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanylmethyl]-7-ethyl-purine-2,6-dione Openeye Name: 3-butyl-8-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanylmethyl]-7-ethyl-purine-2,6-dione CAS Name: 3-butyl-8-[[(6-ethoxy-1H-benzimidazol-2-yl)thio]methyl]-7-ethylpurine-2,6-dione IUPAC Name: 3-butyl-8-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanylmethyl]-7-ethylpurine-2,6-dione Traditional Name: 3-butyl-8-[[(6-ethoxy-1H-benzimidazol-2-yl)thio]methyl]-7-ethyl-xanthine Formula: C21H26N6O3S MolecularWeight: 442.53454

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Descriptors Computed from Structure

Canonical SMILES:

CCCCN1C2=C(C(=O)NC1=O)N(C(=N2)CSC3=NC4=C(N3)C=C(C=C4)OCC)CC

Isomeric SMILES

CCCCN1C2=C(C(=O)NC1=O)N(C(=N2)CSC3=NC4=C(N3)C=C(C=C4)OCC)CC

InChI

InChI=1S/C21H26N6O3S/c1-4-7-10-27-18-17(19(28)25-21(27)29)26(5-2)16(24-18)12-31-20-22-14-9-8-13(30-6-3)11-15(14)23-20/h8-9,11H,4-7,10,12H2,1-3H3,(H,22,23)(H,25,28,29)