3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
25 25 0 1 0 0 0 0 0999 V2000
3.1346 -0.0740 -0.2266 P 0 0 0 0 0 0 0 0 0 0 0 0
-1.0566 -0.9779 0.8492 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2489 -0.0265 -1.4511 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8738 0.9156 -0.0322 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5772 2.5540 0.3919 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8980 -0.5175 -0.7908 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0287 -1.8723 0.4391 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3025 0.9141 -0.7535 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7666 -0.9290 -1.5501 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5151 -0.8991 0.9680 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6268 0.3467 0.8352 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7573 0.3793 -0.1809 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4740 1.1969 0.4784 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6302 0.4803 0.2939 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8846 -0.5693 0.2077 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2718 -0.9211 0.5217 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9882 0.5779 1.8434 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1543 1.3929 -0.3049 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5381 -1.6064 0.2623 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3244 -0.2847 1.1687 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9229 -0.9388 -1.3663 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4888 2.7946 0.6308 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6030 -1.1270 -0.5129 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2118 0.5607 -0.8562 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3644 -1.6561 -1.8260 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0 0 0 0
1 8 1 0 0 0 0
1 9 1 0 0 0 0
1 10 2 0 0 0 0
2 11 1 0 0 0 0
2 16 1 0 0 0 0
3 12 1 0 0 0 0
3 21 1 0 0 0 0
4 14 1 0 0 0 0
5 13 1 0 0 0 0
5 22 1 0 0 0 0
6 15 1 0 0 0 0
6 23 1 0 0 0 0
7 16 2 0 0 0 0
8 24 1 0 0 0 0
9 25 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 17 1 0 0 0 0
12 15 1 0 0 0 0
12 18 1 0 0 0 0
13 14 2 0 0 0 0
14 16 1 0 0 0 0
15 19 1 0 0 0 0
15 20 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
[(2R)-2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-oxo-2H-furan-4-yl] dihydrogen phosphate
4.2 InChI
InChI=1S/C6H9O9P/c7-1-2(8)4-3(9)5(6(10)14-4)15-16(11,12)13/h2,4,7-9H,1H2,(H2,11,12,13)/t2-,4+/m0/s1
4.3 InChIKey
MIJPAVRNWPDMOR-ZAFYKAAXSA-N
4.4 Canonical SMILES
C(C(C1C(=C(C(=O)O1)OP(=O)(O)O)O)O)O
4.5 Isomeric SMILES
C([C@@H]([C@@H]1C(=C(C(=O)O1)OP(=O)(O)O)O)O)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)