3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
25 26 0 0 0 0 0 0 0999 V2000
-3.9045 -0.0405 0.1121 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7462 2.4326 0.4007 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9859 -2.2376 -0.1850 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1262 -0.1000 -0.2380 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9407 -1.1553 -0.2091 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7958 1.1759 0.0826 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8375 -1.3079 0.1730 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9346 0.8742 -0.9670 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1089 -0.9154 0.9158 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2014 1.1712 -0.1742 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2143 0.0246 -0.1136 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3162 -1.2137 -0.1059 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1659 1.1884 0.1934 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9481 0.1035 0.1152 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2427 -1.9382 0.8432 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0861 -1.8928 -0.7203 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1963 0.4451 -1.9416 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3906 1.8067 -1.1519 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7060 -1.8062 1.1346 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8809 -0.4234 1.8691 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9740 1.6889 0.7655 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8667 1.8154 -0.7576 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4556 -2.0280 -0.3901 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0262 0.1536 0.2075 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0066 3.0646 0.4234 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 10 1 0 0 0 0
2 13 1 0 0 0 0
2 25 1 0 0 0 0
3 12 2 0 0 0 0
4 7 1 0 0 0 0
4 8 1 0 0 0 0
4 11 1 0 0 0 0
5 11 1 0 0 0 0
5 12 1 0 0 0 0
5 23 1 0 0 0 0
6 11 2 0 0 0 0
6 13 1 0 0 0 0
7 9 1 0 0 0 0
7 15 1 0 0 0 0
7 16 1 0 0 0 0
8 10 1 0 0 0 0
8 17 1 0 0 0 0
8 18 1 0 0 0 0
9 19 1 0 0 0 0
9 20 1 0 0 0 0
10 21 1 0 0 0 0
10 22 1 0 0 0 0
12 14 1 0 0 0 0
13 14 2 0 0 0 0
14 24 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
4-hydroxy-2-morpholin-4-yl-1H-pyrimidin-6-one
4.2 InChI
InChI=1S/C8H11N3O3/c12-6-5-7(13)10-8(9-6)11-1-3-14-4-2-11/h5H,1-4H2,(H2,9,10,12,13)
4.3 InChIKey
XCHQPQVLYGBMFD-UHFFFAOYSA-N
4.4 Canonical SMILES
C1COCCN1C2=NC(=CC(=O)N2)O
4.5 Isomeric SMILES
-
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)