3,7-dimethyl-1-[3-[1-propyl-6-(trifluoromethyl)benzimidazol-2-yl]sulfanylpropyl]purine-2,6-dione

Systemtic Name: 3,7-dimethyl-1-[3-[1-propyl-6-(trifluoromethyl)benzimidazol-2-yl]sulfanylpropyl]purine-2,6-dione Openeye Name: 3,7-dimethyl-1-[3-[1-propyl-6-(trifluoromethyl)benzimidazol-2-yl]sulfanylpropyl]purine-2,6-dione CAS Name: 3,7-dimethyl-1-[3-[[1-propyl-6-(trifluoromethyl)-2-benzimidazolyl]thio]propyl]purine-2,6-dione IUPAC Name: 3,7-dimethyl-1-[3-[1-propyl-6-(trifluoromethyl)benzimidazol-2-yl]sulfanylpropyl]purine-2,6-dione Traditional Name: 3,7-dimethyl-1-[3-[[1-propyl-6-(trifluoromethyl)benzimidazol-2-yl]thio]propyl]xanthine Formula: C21H23F3N6O2S MolecularWeight: 480.50653

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Descriptors Computed from Structure

Canonical SMILES:

CCCN1C2=C(C=CC(=C2)C(F)(F)F)N=C1SCCCN3C(=O)C4=C(N=CN4C)N(C3=O)C

Isomeric SMILES

CCCN1C2=C(C=CC(=C2)C(F)(F)F)N=C1SCCCN3C(=O)C4=C(N=CN4C)N(C3=O)C

InChI

InChI=1S/C21H23F3N6O2S/c1-4-8-29-15-11-13(21(22,23)24)6-7-14(15)26-19(29)33-10-5-9-30-18(31)16-17(25-12-27(16)2)28(3)20(30)32/h6-7,11-12H,4-5,8-10H2,1-3H3