3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
40 42 0 1 0 0 0 0 0999 V2000
-1.2970 1.2209 -1.9612 F 0 0 0 0 0 0 0 0 0 0 0 0
2.5526 1.4803 -2.1368 F 0 0 0 0 0 0 0 0 0 0 0 0
-5.4497 2.0490 0.1502 F 0 0 0 0 0 0 0 0 0 0 0 0
0.0769 -0.4451 1.6825 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0472 -0.4648 0.2790 O 0 5 0 0 0 0 0 0 0 0 0 0
-0.8347 -2.2263 -0.4535 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7363 0.2661 1.2758 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4243 -3.2249 0.3208 N 0 0 0 0 0 0 0 0 0 0 0 0
4.8447 -0.0552 0.2161 N 0 3 0 0 0 0 0 0 0 0 0 0
-2.4972 -3.6013 -0.5702 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1821 0.1021 0.3820 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8605 1.2616 0.1212 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0232 -1.0532 -0.6496 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6216 0.6358 0.3164 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7094 2.4578 1.0782 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3161 0.7912 0.1248 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0721 1.1615 -0.8692 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3941 0.5618 1.4490 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0423 0.9425 -1.0142 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3794 1.6446 -0.9258 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7013 1.0449 1.3924 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0524 -2.4371 -0.9827 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1941 1.5863 0.2050 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3493 0.4979 -0.9463 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0153 -0.1535 1.2969 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4739 -4.0430 0.2189 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6565 1.6691 -0.8765 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0447 -1.4485 -0.5835 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1224 -0.7288 -1.6854 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8401 2.1556 2.1232 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2733 2.9296 0.9835 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4599 3.2271 0.8618 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4236 -1.2712 1.7880 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0488 0.1562 2.3930 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7631 2.0654 -1.8504 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3359 1.0012 2.2727 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5651 -1.7550 -1.6457 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0510 0.5486 -1.7656 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4253 -0.5895 2.1928 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4942 -4.9904 0.7365 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
2 19 1 0 0 0 0
3 23 1 0 0 0 0
4 11 1 0 0 0 0
4 33 1 0 0 0 0
5 9 1 0 0 0 0
6 8 1 0 0 0 0
6 13 1 0 0 0 0
6 22 1 0 0 0 0
7 16 2 0 0 0 0
7 25 1 0 0 0 0
8 26 2 0 0 0 0
9 24 1 0 0 0 0
9 25 2 0 0 0 0
10 22 2 0 0 0 0
10 26 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 14 1 0 0 0 0
12 15 1 0 0 0 0
12 16 1 0 0 0 0
12 27 1 0 0 0 0
13 28 1 0 0 0 0
13 29 1 0 0 0 0
14 17 2 0 0 0 0
14 18 1 0 0 0 0
15 30 1 0 0 0 0
15 31 1 0 0 0 0
15 32 1 0 0 0 0
16 19 1 0 0 0 0
17 20 1 0 0 0 0
18 21 2 0 0 0 0
18 34 1 0 0 0 0
19 24 2 0 0 0 0
20 23 2 0 0 0 0
20 35 1 0 0 0 0
21 23 1 0 0 0 0
21 36 1 0 0 0 0
22 37 1 0 0 0 0
24 38 1 0 0 0 0
25 39 1 0 0 0 0
26 40 1 0 0 0 0
M CHG 2 5 -1 9 1
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(2R,3S)-2-(2,4-difluorophenyl)-3-(5-fluoro-1-oxidopyrimidin-1-ium-4-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol
4.2 InChI
InChI=1S/C16H14F3N5O2/c1-10(15-14(19)5-24(26)9-21-15)16(25,6-23-8-20-7-22-23)12-3-2-11(17)4-13(12)18/h2-5,7-10,25H,6H2,1H3/t10-,16+/m0/s1
4.3 InChIKey
KPLFPLUCFPRUHU-MGPLVRAMSA-N
4.4 Canonical SMILES
CC(C1=NC=[N+](C=C1F)[O-])C(CN2C=NC=N2)(C3=C(C=C(C=C3)F)F)O
4.5 Isomeric SMILES
C[C@@H](C1=NC=[N+](C=C1F)[O-])[C@](CN2C=NC=N2)(C3=C(C=C(C=C3)F)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)
