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

Systemtic Name: 3-butyl-8-[(6-methoxy-1H-benzimidazol-2-yl)sulfanylmethyl]-7-methyl-purine-2,6-dione Openeye Name: 3-butyl-8-[(6-methoxy-1H-benzimidazol-2-yl)sulfanylmethyl]-7-methyl-purine-2,6-dione CAS Name: 3-butyl-8-[[(6-methoxy-1H-benzimidazol-2-yl)thio]methyl]-7-methylpurine-2,6-dione IUPAC Name: 3-butyl-8-[(6-methoxy-1H-benzimidazol-2-yl)sulfanylmethyl]-7-methylpurine-2,6-dione Traditional Name: 3-butyl-8-[[(6-methoxy-1H-benzimidazol-2-yl)thio]methyl]-7-methyl-xanthine Formula: C19H22N6O3S MolecularWeight: 414.48138

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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)OC)C

Isomeric SMILES

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

InChI

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