3,7-dimethyl-1-[6,6,6-tris(fluoranyl)-5-oxidanyl-hexyl]purine-2,6-dione

Systemtic Name: 3,7-dimethyl-1-[6,6,6-tris(fluoranyl)-5-oxidanyl-hexyl]purine-2,6-dione Openeye Name: 3,7-dimethyl-1-(6,6,6-trifluoro-5-hydroxy-hexyl)purine-2,6-dione CAS Name: 3,7-dimethyl-1-(6,6,6-trifluoro-5-hydroxyhexyl)purine-2,6-dione IUPAC Name: 3,7-dimethyl-1-(6,6,6-trifluoro-5-hydroxyhexyl)purine-2,6-dione Traditional Name: 3,7-dimethyl-1-(6,6,6-trifluoro-5-hydroxy-hexyl)xanthine Formula: C13H17F3N4O3 MolecularWeight: 334.29429

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CN1C=NC2=C1C(=O)N(C(=O)N2C)CCCCC(C(F)(F)F)O

Isomeric SMILES

CN1C=NC2=C1C(=O)N(C(=O)N2C)CCCCC(C(F)(F)F)O

InChI

InChI=1S/C13H17F3N4O3/c1-18-7-17-10-9(18)11(22)20(12(23)19(10)2)6-4-3-5-8(21)13(14,15)16/h7-8,21H,3-6H2,1-2H3