8-(1H-benzimidazol-2-ylsulfanyl)-3-methyl-7-octyl-purine-2,6-dione

Systemtic Name: 8-(1H-benzimidazol-2-ylsulfanyl)-3-methyl-7-octyl-purine-2,6-dione Openeye Name: 8-(1H-benzimidazol-2-ylsulfanyl)-3-methyl-7-octyl-purine-2,6-dione CAS Name: 8-(1H-benzimidazol-2-ylthio)-3-methyl-7-octylpurine-2,6-dione IUPAC Name: 8-(1H-benzimidazol-2-ylsulfanyl)-3-methyl-7-octylpurine-2,6-dione Traditional Name: 8-(1H-benzimidazol-2-ylthio)-3-methyl-7-octyl-xanthine Formula: C21H26N6O2S MolecularWeight: 426.53514

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCN1C2=C(N=C1SC3=NC4=CC=CC=C4N3)N(C(=O)NC2=O)C

Isomeric SMILES

CCCCCCCCN1C2=C(N=C1SC3=NC4=CC=CC=C4N3)N(C(=O)NC2=O)C

InChI

InChI=1S/C21H26N6O2S/c1-3-4-5-6-7-10-13-27-16-17(26(2)20(29)25-18(16)28)24-21(27)30-19-22-14-11-8-9-12-15(14)23-19/h8-9,11-12H,3-7,10,13H2,1-2H3,(H,22,23)(H,25,28,29)