3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
44 46 0 1 0 0 0 0 0999 V2000
3.1002 0.5092 -1.0264 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0499 1.8452 1.6175 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7020 3.3332 -0.0040 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8187 -0.1413 -0.8315 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4466 -4.4285 0.2824 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5326 1.9038 -0.3689 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2626 -0.8327 -0.1431 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1814 -3.0558 0.0933 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1016 -0.3019 -0.1594 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4061 -2.3107 0.0749 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4299 -0.2274 -0.1286 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1725 1.2154 1.0330 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8540 0.5481 -0.3008 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2637 2.1923 0.6433 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0469 1.4006 -0.3960 C 0 0 1 0 0 0 0 0 0 0 0 0
5.1624 0.5599 0.2100 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0595 -1.1617 -0.0860 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9690 -2.0055 -0.0312 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0764 -2.5298 0.0590 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3390 -3.2155 0.1528 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2471 -0.9209 -0.0747 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9430 1.6466 -0.2961 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4985 1.1493 -0.2731 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0818 2.8902 -1.1711 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4214 1.9379 1.1248 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5634 0.4794 1.7462 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1250 1.1126 -0.8945 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8549 2.5453 1.4931 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4529 2.0381 -1.1898 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7709 -0.1819 0.9129 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8934 1.1927 0.7226 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3631 2.3328 2.3983 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4390 3.9110 -0.2661 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0500 -2.0335 -0.0437 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5265 -0.6671 -0.4217 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3493 -2.6836 0.1301 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2914 -0.7605 -0.0507 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5795 0.8640 -0.7280 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1286 3.2042 -1.2391 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7203 2.6916 -2.1859 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5012 3.7292 -0.7719 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8080 2.7125 1.5985 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3558 1.0407 1.7498 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4628 2.2760 1.1263 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 15 1 0 0 0 0
2 12 1 0 0 0 0
2 32 1 0 0 0 0
3 14 1 0 0 0 0
3 33 1 0 0 0 0
4 16 1 0 0 0 0
4 35 1 0 0 0 0
5 20 2 0 0 0 0
6 23 2 0 0 0 0
7 13 1 0 0 0 0
7 17 1 0 0 0 0
7 18 1 0 0 0 0
8 18 2 0 0 0 0
8 19 1 0 0 0 0
9 17 1 0 0 0 0
9 21 2 0 0 0 0
10 20 1 0 0 0 0
10 21 1 0 0 0 0
10 36 1 0 0 0 0
11 21 1 0 0 0 0
11 23 1 0 0 0 0
11 37 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 26 1 0 0 0 0
13 27 1 0 0 0 0
14 15 1 0 0 0 0
14 28 1 0 0 0 0
15 16 1 0 0 0 0
15 29 1 0 0 0 0
16 30 1 0 0 0 0
16 31 1 0 0 0 0
17 19 2 0 0 0 0
18 34 1 0 0 0 0
19 20 1 0 0 0 0
22 23 1 0 0 0 0
22 24 1 0 0 0 0
22 25 1 0 0 0 0
22 38 1 0 0 0 0
24 39 1 0 0 0 0
24 40 1 0 0 0 0
24 41 1 0 0 0 0
25 42 1 0 0 0 0
25 43 1 0 0 0 0
25 44 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
N-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
4.2 InChI
InChI=1S/C14H19N5O6/c1-5(2)11(23)17-14-16-10-7(12(24)18-14)15-4-19(10)13-9(22)8(21)6(3-20)25-13/h4-6,8-9,13,20-22H,3H2,1-2H3,(H2,16,17,18,23,24)/t6-,8-,9-,13-/m1/s1
4.3 InChIKey
OXTYJSXVUGJSGM-HTVVRFAVSA-N
4.4 Canonical SMILES
CC(C)C(=O)NC1=NC2=C(C(=O)N1)N=CN2C3C(C(C(O3)CO)O)O
4.5 Isomeric SMILES
CC(C)C(=O)NC1=NC2=C(C(=O)N1)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)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)
