methyl 3-[6-[[(E)-3-methyl-4-oxidanyl-but-2-enyl]amino]purin-9-yl]-2-[2,2,2-tris(fluoranyl)ethanoylamino]propanoate

Systemtic Name: methyl 3-[6-[[(E)-3-methyl-4-oxidanyl-but-2-enyl]amino]purin-9-yl]-2-[2,2,2-tris(fluoranyl)ethanoylamino]propanoate Openeye Name: methyl 3-[6-[[(E)-4-hydroxy-3-methyl-but-2-enyl]amino]purin-9-yl]-2-[(2,2,2-trifluoroacetyl)amino]propanoate CAS Name: 3-[6-[[(E)-4-hydroxy-3-methylbut-2-enyl]amino]-9-purinyl]-2-[(2,2,2-trifluoro-1-oxoethyl)amino]propanoic acid methyl ester IUPAC Name: methyl 3-[6-[[(E)-4-hydroxy-3-methylbut-2-enyl]amino]purin-9-yl]-2-[(2,2,2-trifluoroacetyl)amino]propanoate Traditional Name: 3-[6-[[(E)-4-hydroxy-3-methyl-but-2-enyl]amino]purin-9-yl]-2-[(2,2,2-trifluoroacetyl)amino]propionic acid methyl ester Formula: C16H19F3N6O4 MolecularWeight: 416.35507

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Descriptors Computed from Structure

Canonical SMILES:

CC(=CCNC1=NC=NC2=C1N=CN2CC(C(=O)OC)NC(=O)C(F)(F)F)CO

Isomeric SMILES

C/C(=C\CNC1=NC=NC2=C1N=CN2CC(C(=O)OC)NC(=O)C(F)(F)F)/CO

InChI

InChI=1S/C16H19F3N6O4/c1-9(6-26)3-4-20-12-11-13(22-7-21-12)25(8-23-11)5-10(14(27)29-2)24-15(28)16(17,18)19/h3,7-8,10,26H,4-6H2,1-2H3,(H,24,28)(H,20,21,22)/b9-3+