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

Systemtic Name: 8-(1H-benzimidazol-2-ylsulfanyl)-3-methyl-7-(3-phenylpropyl)purine-2,6-dione Openeye Name: 8-(1H-benzimidazol-2-ylsulfanyl)-3-methyl-7-(3-phenylpropyl)purine-2,6-dione CAS Name: 8-(1H-benzimidazol-2-ylthio)-3-methyl-7-(3-phenylpropyl)purine-2,6-dione IUPAC Name: 8-(1H-benzimidazol-2-ylsulfanyl)-3-methyl-7-(3-phenylpropyl)purine-2,6-dione Traditional Name: 8-(1H-benzimidazol-2-ylthio)-3-methyl-7-(3-phenylpropyl)xanthine Formula: C22H20N6O2S MolecularWeight: 432.4982

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)NC1=O)N(C(=N2)SC3=NC4=CC=CC=C4N3)CCCC5=CC=CC=C5

Isomeric SMILES

CN1C2=C(C(=O)NC1=O)N(C(=N2)SC3=NC4=CC=CC=C4N3)CCCC5=CC=CC=C5

InChI

InChI=1S/C22H20N6O2S/c1-27-18-17(19(29)26-21(27)30)28(13-7-10-14-8-3-2-4-9-14)22(25-18)31-20-23-15-11-5-6-12-16(15)24-20/h2-6,8-9,11-12H,7,10,13H2,1H3,(H,23,24)(H,26,29,30)