1,3,7-trimethyl-8-[1-(phenylmethyl)benzimidazol-2-yl]sulfanyl-purine-2,6-dione

Systemtic Name: 1,3,7-trimethyl-8-[1-(phenylmethyl)benzimidazol-2-yl]sulfanyl-purine-2,6-dione Openeye Name: 8-(1-benzylbenzimidazol-2-yl)sulfanyl-1,3,7-trimethyl-purine-2,6-dione CAS Name: 1,3,7-trimethyl-8-[[1-(phenylmethyl)-2-benzimidazolyl]thio]purine-2,6-dione IUPAC Name: 8-(1-benzylbenzimidazol-2-yl)sulfanyl-1,3,7-trimethylpurine-2,6-dione Traditional Name: 8-[(1-benzylbenzimidazol-2-yl)thio]-1,3,7-trimethyl-xanthine Formula: C22H20N6O2S MolecularWeight: 432.4982

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(N=C1SC3=NC4=CC=CC=C4N3CC5=CC=CC=C5)N(C(=O)N(C2=O)C)C

Isomeric SMILES

CN1C2=C(N=C1SC3=NC4=CC=CC=C4N3CC5=CC=CC=C5)N(C(=O)N(C2=O)C)C

InChI

InChI=1S/C22H20N6O2S/c1-25-17-18(26(2)22(30)27(3)19(17)29)24-20(25)31-21-23-15-11-7-8-12-16(15)28(21)13-14-9-5-4-6-10-14/h4-12H,13H2,1-3H3