3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
29 30 0 1 0 0 0 0 0999 V2000
-2.8253 -3.0196 0.4164 I 0 0 0 0 0 0 0 0 0 0 0 0
1.0715 0.2589 1.8375 F 0 0 0 0 0 0 0 0 0 0 0 0
1.5235 -0.2555 -1.0880 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7352 1.6706 -0.0212 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4843 -2.8578 -0.8031 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1494 2.7505 -0.5360 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5222 0.5464 -0.2782 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8230 1.2608 -0.1885 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.5597 -0.2181 0.1624 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9964 0.6075 0.5723 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5932 1.0697 0.8781 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8704 0.8420 -0.4359 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7825 -0.5158 -0.4370 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6930 -1.8910 0.2113 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9441 -0.7585 -0.0591 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4879 1.5813 -0.3436 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2262 -1.0987 0.0951 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2121 0.0272 0.0175 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5374 0.2798 1.4653 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5147 2.1035 1.2261 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0014 1.7135 -1.0884 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5488 -0.5226 -1.2203 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8636 -1.9591 0.9205 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6246 -2.1315 0.7333 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6141 1.3221 -0.2484 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1717 -1.5150 -0.0084 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4378 -3.7256 -0.3670 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9185 -1.1534 0.3231 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2358 0.5363 0.1109 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
2 11 1 0 0 0 0
3 12 1 0 0 0 0
3 13 1 0 0 0 0
4 10 1 0 0 0 0
4 25 1 0 0 0 0
5 14 1 0 0 0 0
5 27 1 0 0 0 0
6 16 2 0 0 0 0
7 12 1 0 0 0 0
7 15 1 0 0 0 0
7 16 1 0 0 0 0
8 16 1 0 0 0 0
8 18 2 0 0 0 0
9 18 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
10 11 1 0 0 0 0
10 13 1 0 0 0 0
10 19 1 0 0 0 0
11 12 1 0 0 0 0
11 20 1 0 0 0 0
12 21 1 0 0 0 0
13 14 1 0 0 0 0
13 22 1 0 0 0 0
14 23 1 0 0 0 0
14 24 1 0 0 0 0
15 17 2 0 0 0 0
15 26 1 0 0 0 0
17 18 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
4-amino-1-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodopyrimidin-2-one
4.2 InChI
InChI=1S/C9H11FIN3O4/c10-5-6(16)4(2-15)18-8(5)14-1-3(11)7(12)13-9(14)17/h1,4-6,8,15-16H,2H2,(H2,12,13,17)/t4-,5+,6-,8-/m1/s1
4.3 InChIKey
GIMSJJHKKXRFGV-BYPJNBLXSA-N
4.4 Canonical SMILES
C1=C(C(=NC(=O)N1C2C(C(C(O2)CO)O)F)N)I
4.5 Isomeric SMILES
C1=C(C(=NC(=O)N1[C@H]2[C@H]([C@@H]([C@H](O2)CO)O)F)N)I
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)
