6-[(E)-1,1,1-tris(fluoranyl)-6,6-dimethyl-hept-2-en-4-yn-2-yl]sulfanyl-7H-purine

Systemtic Name: 6-[(E)-1,1,1-tris(fluoranyl)-6,6-dimethyl-hept-2-en-4-yn-2-yl]sulfanyl-7H-purine Openeye Name: 6-[(E)-5,5-dimethyl-1-(trifluoromethyl)hex-1-en-3-ynyl]sulfanyl-7H-purine CAS Name: 6-[[(E)-1,1,1-trifluoro-6,6-dimethylhept-2-en-4-yn-2-yl]thio]-7H-purine IUPAC Name: 6-[(E)-1,1,1-trifluoro-6,6-dimethylhept-2-en-4-yn-2-yl]sulfanyl-7H-purine Traditional Name: 6-[[(E)-5,5-dimethyl-1-(trifluoromethyl)hex-1-en-3-ynyl]thio]-7H-purine Formula: C14H13F3N4S MolecularWeight: 326.34003

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)C#CC=C(C(F)(F)F)SC1=NC=NC2=C1NC=N2

Isomeric SMILES

CC(C)(C)C#C/C=C(\C(F)(F)F)/SC1=NC=NC2=C1NC=N2

InChI

InChI=1S/C14H13F3N4S/c1-13(2,3)6-4-5-9(14(15,16)17)22-12-10-11(19-7-18-10)20-8-21-12/h5,7-8H,1-3H3,(H,18,19,20,21)/b9-5+