3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
39 41 0 1 0 0 0 0 0999 V2000
2.8255 0.3771 1.0100 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3116 -2.2789 -0.7229 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6585 -0.2872 -2.0079 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8705 2.2353 1.5939 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9240 1.8245 -1.4894 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6174 -0.1011 0.2816 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0224 1.3734 -0.0574 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7005 -2.1066 0.6605 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.9464 0.5455 0.0406 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0912 -1.6398 0.5090 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6085 -1.0513 -0.9063 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9753 -0.6300 0.4209 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5635 0.0900 -1.2012 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9979 0.5150 0.1907 C 0 0 1 0 0 0 0 0 0 0 0 0
4.5055 1.9444 0.2562 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5520 -0.7996 0.3969 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2811 1.1997 0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5554 0.1319 0.1831 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8662 -0.3299 0.2464 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0103 -2.4351 0.6970 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3150 0.1244 0.0941 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2320 1.2982 -0.2048 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8911 -1.2096 -1.7181 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9179 -1.4590 1.1358 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0143 0.8990 -1.6985 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7624 -0.1608 0.5957 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7326 2.6605 -0.0413 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3836 2.0877 -0.3795 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6538 -2.9591 -0.4983 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2339 0.4898 -2.1083 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0203 1.9757 -0.1359 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0828 2.1026 2.1487 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7260 1.5162 -0.1538 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2276 -3.4773 0.9049 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5543 -0.2811 1.0834 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4831 -0.6630 -0.6503 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0988 2.1003 0.5282 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2820 0.9903 -0.1932 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0578 1.1123 -2.1378 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 29 1 0 0 0 0
3 13 1 0 0 0 0
3 30 1 0 0 0 0
4 15 1 0 0 0 0
4 32 1 0 0 0 0
5 22 1 0 0 0 0
5 39 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 33 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 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 15 1 0 0 0 0
14 26 1 0 0 0 0
15 27 1 0 0 0 0
15 28 1 0 0 0 0
16 18 1 0 0 0 0
17 31 1 0 0 0 0
18 19 2 0 0 0 0
20 34 1 0 0 0 0
21 22 1 0 0 0 0
21 35 1 0 0 0 0
21 36 1 0 0 0 0
22 37 1 0 0 0 0
22 38 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(2R,3R,4S,5R)-2-[6-(2-hydroxyethylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
4.2 InChI
InChI=1S/C12H17N5O5/c18-2-1-13-10-7-11(15-4-14-10)17(5-16-7)12-9(21)8(20)6(3-19)22-12/h4-6,8-9,12,18-21H,1-3H2,(H,13,14,15)/t6-,8-,9-,12-/m1/s1
4.3 InChIKey
BBOCDRLDMQHWJP-WOUKDFQISA-N
4.4 Canonical SMILES
C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)CO)O)O)NCCO
4.5 Isomeric SMILES
C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)NCCO
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)
