8-ethyl-7-methyl-3-propyl-1-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]purine-2,6-dione

Systemtic Name: 8-ethyl-7-methyl-3-propyl-1-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]purine-2,6-dione Openeye Name: 8-ethyl-7-methyl-3-propyl-1-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]purine-2,6-dione CAS Name: 8-ethyl-7-methyl-3-propyl-1-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]purine-2,6-dione IUPAC Name: 8-ethyl-7-methyl-3-propyl-1-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]purine-2,6-dione Traditional Name: 8-ethyl-7-methyl-3-propyl-1-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]xanthine Formula: C20H20F3N5O2S MolecularWeight: 451.46531

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Descriptors Computed from Structure

Canonical SMILES:

CCCN1C2=C(C(=O)N(C1=O)CC3=NC4=C(S3)C=CC(=C4)C(F)(F)F)N(C(=N2)CC)C

Isomeric SMILES

CCCN1C2=C(C(=O)N(C1=O)CC3=NC4=C(S3)C=CC(=C4)C(F)(F)F)N(C(=N2)CC)C

InChI

InChI=1S/C20H20F3N5O2S/c1-4-8-27-17-16(26(3)14(5-2)25-17)18(29)28(19(27)30)10-15-24-12-9-11(20(21,22)23)6-7-13(12)31-15/h6-7,9H,4-5,8,10H2,1-3H3