3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
46 48 0 1 0 0 0 0 0999 V2000
3.8210 0.3990 0.9755 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4679 -1.7812 -1.2876 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4278 0.5890 -2.2326 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6645 2.3809 1.7817 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.2284 1.5491 -0.6374 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6308 -0.2377 0.3183 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2048 1.0281 0.3973 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6153 -2.4441 0.3731 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9802 -0.2072 0.5256 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8185 -2.2989 0.4830 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6029 -0.6529 -1.1706 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0510 -0.5866 0.2545 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3758 0.6468 -1.2933 C 0 0 1 0 0 0 0 0 0 0 0 0
4.8840 0.8550 0.1227 C 0 0 1 0 0 0 0 0 0 0 0 0
5.2132 2.3025 0.4410 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5739 -1.1031 0.3697 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1105 1.0306 0.3379 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5536 -0.2990 0.4177 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7846 -0.9445 0.4758 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6339 -2.9549 0.4320 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2742 -0.8195 0.5865 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3190 0.2514 0.6520 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9567 0.8426 -0.3770 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9626 1.9362 -0.1188 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7221 0.5187 -1.8269 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8371 -0.7526 -1.9466 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1657 -1.5366 0.7893 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6853 1.4503 -1.5780 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7618 0.2289 0.3295 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3323 2.9459 0.3479 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0023 2.6870 -0.2112 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9243 -2.5776 -1.1608 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8895 1.4442 -2.2129 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7300 1.9163 0.3025 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9558 2.0348 2.3508 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6988 -4.0376 0.4393 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8960 0.8039 0.5136 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3620 -1.4458 1.4826 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4374 -1.4779 -0.2736 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5625 0.5797 1.6619 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6538 2.8600 -0.6185 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0833 2.1601 0.9463 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6126 0.0550 -2.2630 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4998 1.4340 -2.3860 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8809 -0.1611 -1.9847 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5078 0.7465 -0.1644 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 14 1 0 0 0 0
2 11 1 0 0 0 0
2 32 1 0 0 0 0
3 13 1 0 0 0 0
3 33 1 0 0 0 0
4 15 1 0 0 0 0
4 35 1 0 0 0 0
5 24 1 0 0 0 0
5 46 1 0 0 0 0
6 12 1 0 0 0 0
6 16 1 0 0 0 0
6 17 1 0 0 0 0
7 17 2 0 0 0 0
7 18 1 0 0 0 0
8 16 2 0 0 0 0
8 20 1 0 0 0 0
9 19 1 0 0 0 0
9 21 1 0 0 0 0
9 37 1 0 0 0 0
10 19 1 0 0 0 0
10 20 2 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 26 1 0 0 0 0
12 27 1 0 0 0 0
13 14 1 0 0 0 0
13 28 1 0 0 0 0
14 15 1 0 0 0 0
14 29 1 0 0 0 0
15 30 1 0 0 0 0
15 31 1 0 0 0 0
16 18 1 0 0 0 0
17 34 1 0 0 0 0
18 19 2 0 0 0 0
20 36 1 0 0 0 0
21 22 1 0 0 0 0
21 38 1 0 0 0 0
21 39 1 0 0 0 0
22 23 2 0 0 0 0
22 40 1 0 0 0 0
23 24 1 0 0 0 0
23 25 1 0 0 0 0
24 41 1 0 0 0 0
24 42 1 0 0 0 0
25 43 1 0 0 0 0
25 44 1 0 0 0 0
25 45 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[[(E)-4-hydroxy-3-methylbut-2-enyl]amino]purin-9-yl]oxolane-3,4-diol
4.2 InChI
InChI=1S/C15H21N5O5/c1-8(4-21)2-3-16-13-10-14(18-6-17-13)20(7-19-10)15-12(24)11(23)9(5-22)25-15/h2,6-7,9,11-12,15,21-24H,3-5H2,1H3,(H,16,17,18)/b8-2+/t9-,11-,12-,15-/m1/s1
4.3 InChIKey
GOSWTRUMMSCNCW-HNNGNKQASA-N
4.4 Canonical SMILES
CC(=CCNC1=C2C(=NC=N1)N(C=N2)C3C(C(C(O3)CO)O)O)CO
4.5 Isomeric SMILES
C/C(=C\CNC1=C2C(=NC=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)/CO
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)
