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

Systemtic Name: 8-(1H-benzimidazol-2-ylsulfanylmethyl)-3-butyl-7-methyl-purine-2,6-dione Openeye Name: 8-(1H-benzimidazol-2-ylsulfanylmethyl)-3-butyl-7-methyl-purine-2,6-dione CAS Name: 8-[(1H-benzimidazol-2-ylthio)methyl]-3-butyl-7-methylpurine-2,6-dione IUPAC Name: 8-(1H-benzimidazol-2-ylsulfanylmethyl)-3-butyl-7-methylpurine-2,6-dione Traditional Name: 8-[(1H-benzimidazol-2-ylthio)methyl]-3-butyl-7-methyl-xanthine Formula: C18H20N6O2S MolecularWeight: 384.4554

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C18H20N6O2S/c1-3-4-9-24-15-14(16(25)22-18(24)26)23(2)13(21-15)10-27-17-19-11-7-5-6-8-12(11)20-17/h5-8H,3-4,9-10H2,1-2H3,(H,19,20)(H,22,25,26)