3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
35 36 0 1 0 0 0 0 0999 V2000
1.0569 -0.8147 -0.2619 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0682 2.3222 1.5103 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5566 0.2223 0.2004 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2820 -3.0527 -1.2749 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5039 1.9935 -1.8420 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9467 -0.2068 0.2685 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9582 0.3288 -0.2988 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2112 0.8886 -0.7815 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5505 1.5428 0.4353 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1645 0.1425 0.4953 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0305 1.4681 0.5476 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4646 0.4690 -0.4544 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4690 -0.8039 -0.4918 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9712 -2.2365 -0.3455 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4364 -0.6207 0.5954 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8564 1.1328 -1.0329 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7333 -0.8519 0.8334 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7416 -0.0440 0.0969 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2265 -1.8795 1.8006 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8329 2.0474 -0.4966 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0739 -0.2432 1.5184 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7685 1.1727 1.5730 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5934 2.4642 0.4062 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6724 0.8061 -1.4781 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6480 -0.4869 -1.5283 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7603 -2.6227 0.6573 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0451 -2.3076 -0.5424 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0368 2.3314 1.4229 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6506 0.5535 -0.7091 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6965 -1.1898 1.1491 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8767 1.4559 -1.2992 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6136 -3.9598 -1.1615 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8241 -1.4081 2.5876 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4031 -2.4155 2.2845 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8487 -2.6200 1.2876 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 13 1 0 0 0 0
2 9 1 0 0 0 0
2 28 1 0 0 0 0
3 10 1 0 0 0 0
3 29 1 0 0 0 0
4 14 1 0 0 0 0
4 32 1 0 0 0 0
5 16 2 0 0 0 0
6 18 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 1 0 0 0 0
8 31 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 20 1 0 0 0 0
10 13 1 0 0 0 0
10 21 1 0 0 0 0
11 12 1 0 0 0 0
11 22 1 0 0 0 0
11 23 1 0 0 0 0
12 24 1 0 0 0 0
13 14 1 0 0 0 0
13 25 1 0 0 0 0
14 26 1 0 0 0 0
14 27 1 0 0 0 0
15 17 2 0 0 0 0
15 30 1 0 0 0 0
17 18 1 0 0 0 0
17 19 1 0 0 0 0
19 33 1 0 0 0 0
19 34 1 0 0 0 0
19 35 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
1-[4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-5-methylpyrimidine-2,4-dione
4.2 InChI
InChI=1S/C11H16N2O6/c1-5-3-13(11(18)12-10(5)17)8-2-6(15)9(16)7(4-14)19-8/h3,6-9,14-16H,2,4H2,1H3,(H,12,17,18)
4.3 InChIKey
VVJYUAYZJAKGRQ-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CN(C(=O)NC1=O)C2CC(C(C(O2)CO)O)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)