3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
19 19 0 1 0 0 0 0 0999 V2000
-0.1397 -0.7950 -1.7398 F 0 0 0 0 0 0 0 0 0 0 0 0
0.3104 0.9446 0.6254 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9303 -1.0291 1.3208 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3183 1.7953 -0.8345 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0576 0.3562 0.5522 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2810 -1.0957 -0.4214 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7934 -0.3879 0.3869 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5467 -0.4446 0.0832 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0941 0.9903 0.3181 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1486 -0.3340 -0.2908 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2471 -2.1823 -0.3039 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8912 -0.8491 1.3776 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3739 -0.5244 -0.6284 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6156 1.4487 1.1654 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1038 0.2098 -1.2400 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5398 -1.3384 -0.4768 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7187 -0.5546 1.6351 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3623 2.7189 -0.5342 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6930 1.2434 0.7123 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
2 7 1 0 0 0 0
2 9 1 0 0 0 0
3 8 1 0 0 0 0
3 17 1 0 0 0 0
4 9 1 0 0 0 0
4 18 1 0 0 0 0
5 10 1 0 0 0 0
5 19 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 11 1 0 0 0 0
7 10 1 0 0 0 0
7 12 1 0 0 0 0
8 9 1 0 0 0 0
8 13 1 0 0 0 0
9 14 1 0 0 0 0
10 15 1 0 0 0 0
10 16 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(3S,4R,5R)-4-fluoro-5-(hydroxymethyl)oxolane-2,3-diol
4.2 InChI
InChI=1S/C5H9FO4/c6-3-2(1-7)10-5(9)4(3)8/h2-5,7-9H,1H2/t2-,3+,4-,5?/m1/s1
4.3 InChIKey
NZBLAOXQXYQYNW-IOVATXLUSA-N
4.4 Canonical SMILES
C(C1C(C(C(O1)O)O)F)O
4.5 Isomeric SMILES
C([C@@H]1[C@@H]([C@H](C(O1)O)O)F)O
4.6 SDF file
5. Spectroscopic data
5.1 13C nuclear magnetic resonance (13C NMR)
5.2 1H nuclear magnetic resonance (1H NMR)
5.3 Mass spectrometry (MS)
5.4 Infrared spectroscopy (IR)
5.5 Ultraviolet/visible spectroscopy (UV/Vis)