3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
32 33 0 1 0 0 0 0 0999 V2000
1.5280 -0.5282 -1.0259 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5730 2.2737 1.2140 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6901 1.4449 -0.2830 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3781 -3.1303 -0.4236 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1180 2.6253 -0.6639 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5686 -0.2813 0.2270 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3903 -1.1160 0.1963 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8383 1.1571 -0.2167 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6386 0.9092 0.8508 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0437 0.4529 0.5138 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8988 0.6313 -0.4503 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7792 -0.7764 -0.3470 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5536 0.3548 -0.2635 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6305 -2.0559 0.4650 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0463 -0.8566 0.0227 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5050 1.4892 -0.4032 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3567 -0.1076 0.0825 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7832 -2.4862 0.5051 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2447 0.3076 1.6792 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6704 0.2702 1.3905 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0334 1.4473 -1.1705 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5398 -0.9115 -1.1244 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7934 -1.9995 1.1669 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5487 -2.2706 1.0207 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6371 2.4963 1.3544 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2385 1.5071 -1.1409 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3976 -1.7178 0.1389 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5120 1.9126 -0.3061 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2915 -3.9345 0.1160 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8668 -2.5736 0.6206 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3034 -2.7940 1.4396 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4616 -3.1429 -0.3094 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 12 1 0 0 0 0
2 9 1 0 0 0 0
2 25 1 0 0 0 0
3 10 1 0 0 0 0
3 26 1 0 0 0 0
4 14 1 0 0 0 0
4 29 1 0 0 0 0
5 16 2 0 0 0 0
6 17 2 0 0 0 0
7 15 1 0 0 0 0
7 17 1 0 0 0 0
7 18 1 0 0 0 0
8 16 1 0 0 0 0
8 17 1 0 0 0 0
8 28 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 19 1 0 0 0 0
10 12 1 0 0 0 0
10 20 1 0 0 0 0
11 13 1 0 0 0 0
11 21 1 0 0 0 0
12 14 1 0 0 0 0
12 22 1 0 0 0 0
13 15 2 0 0 0 0
13 16 1 0 0 0 0
14 23 1 0 0 0 0
14 24 1 0 0 0 0
15 27 1 0 0 0 0
18 30 1 0 0 0 0
18 31 1 0 0 0 0
18 32 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
5-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-methylpyrimidine-2,4-dione
4.2 InChI
InChI=1S/C10H14N2O6/c1-12-2-4(9(16)11-10(12)17)8-7(15)6(14)5(3-13)18-8/h2,5-8,13-15H,3H2,1H3,(H,11,16,17)/t5-,6-,7-,8+/m1/s1
4.3 InChIKey
UVBYMVOUBXYSFV-XUTVFYLZSA-N
4.4 Canonical SMILES
CN1C=C(C(=O)NC1=O)C2C(C(C(O2)CO)O)O
4.5 Isomeric SMILES
CN1C=C(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)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)