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

Systemtic Name: 6-[(E)-1,1,1-tris(fluoranyl)-6-methyl-hept-2-en-4-yn-2-yl]sulfanyl-7H-purine Openeye Name: 6-[(E)-5-methyl-1-(trifluoromethyl)hex-1-en-3-ynyl]sulfanyl-7H-purine CAS Name: 6-[[(E)-1,1,1-trifluoro-6-methylhept-2-en-4-yn-2-yl]thio]-7H-purine IUPAC Name: 6-[(E)-1,1,1-trifluoro-6-methylhept-2-en-4-yn-2-yl]sulfanyl-7H-purine Traditional Name: 6-[[(E)-5-methyl-1-(trifluoromethyl)hex-1-en-3-ynyl]thio]-7H-purine Formula: C13H11F3N4S MolecularWeight: 312.31345

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C13H11F3N4S/c1-8(2)4-3-5-9(13(14,15)16)21-12-10-11(18-6-17-10)19-7-20-12/h5-8H,1-2H3,(H,17,18,19,20)/b9-5+