8-(1H-benzimidazol-2-ylsulfanylmethyl)-3-butyl-7-ethyl-purine-2,6-dione

Systemtic Name: 8-(1H-benzimidazol-2-ylsulfanylmethyl)-3-butyl-7-ethyl-purine-2,6-dione Openeye Name: 8-(1H-benzimidazol-2-ylsulfanylmethyl)-3-butyl-7-ethyl-purine-2,6-dione CAS Name: 8-[(1H-benzimidazol-2-ylthio)methyl]-3-butyl-7-ethylpurine-2,6-dione IUPAC Name: 8-(1H-benzimidazol-2-ylsulfanylmethyl)-3-butyl-7-ethylpurine-2,6-dione Traditional Name: 8-[(1H-benzimidazol-2-ylthio)methyl]-3-butyl-7-ethyl-xanthine Formula: C19H22N6O2S MolecularWeight: 398.48198

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Descriptors Computed from Structure

Canonical SMILES:

CCCCN1C2=C(C(=O)NC1=O)N(C(=N2)CSC3=NC4=CC=CC=C4N3)CC

Isomeric SMILES

CCCCN1C2=C(C(=O)NC1=O)N(C(=N2)CSC3=NC4=CC=CC=C4N3)CC

InChI

InChI=1S/C19H22N6O2S/c1-3-5-10-25-16-15(17(26)23-19(25)27)24(4-2)14(22-16)11-28-18-20-12-8-6-7-9-13(12)21-18/h6-9H,3-5,10-11H2,1-2H3,(H,20,21)(H,23,26,27)