3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
48 51 0 1 0 0 0 0 0999 V2000
3.6660 0.6548 0.8951 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1189 -1.9463 -1.5248 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4592 -1.5552 -0.1998 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9136 3.1245 0.4404 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4487 0.0334 0.3230 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1554 0.2910 0.4790 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3270 1.3778 0.2260 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3371 -2.1029 0.6413 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0882 -1.8387 0.7081 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8495 -0.3820 0.3174 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4138 -0.6409 -1.0712 C 0 0 1 0 0 0 0 0 0 0 0 0
4.8948 -0.4122 -0.8424 C 0 0 1 0 0 0 0 0 0 0 0 0
4.8957 0.7550 0.1400 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.4968 -0.2475 0.6028 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4680 0.8548 1.0371 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9299 -0.8900 -0.7188 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7343 1.8776 -0.0674 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1980 0.1391 -1.8170 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1875 1.2063 -1.3599 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9261 2.1114 -0.5501 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3557 -0.7724 0.4710 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7349 0.0802 0.4074 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0127 -0.4858 0.5323 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9874 1.3152 0.1799 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9339 -2.5471 0.7507 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9222 -1.2654 0.9638 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0220 0.0828 -1.7962 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4635 -0.2285 -1.7583 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7155 0.6844 0.8638 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5036 -1.0123 1.3902 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0853 1.3722 1.9253 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4216 0.3940 1.3255 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8519 -1.4599 -0.5448 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1847 -1.6099 -1.0758 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8322 2.4703 -0.2589 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5049 2.5817 0.2674 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5910 -0.3680 -2.7056 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2565 0.6161 -2.1156 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1724 0.7481 -1.2067 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3058 1.9607 -2.1457 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0549 2.2656 -1.1942 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8330 2.2278 -1.1507 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0360 1.2834 0.3107 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6462 2.1614 0.0404 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5863 -2.0737 -2.3679 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3523 -2.3090 -0.8049 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1052 3.0081 0.9686 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0473 -3.6167 0.8915 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 13 1 0 0 0 0
2 11 1 0 0 0 0
2 45 1 0 0 0 0
3 12 1 0 0 0 0
3 46 1 0 0 0 0
4 20 1 0 0 0 0
4 47 1 0 0 0 0
5 10 1 0 0 0 0
5 21 1 0 0 0 0
5 24 1 0 0 0 0
6 14 1 0 0 0 0
6 23 1 0 0 0 0
6 43 1 0 0 0 0
7 22 1 0 0 0 0
7 24 2 0 0 0 0
8 21 2 0 0 0 0
8 25 1 0 0 0 0
9 23 1 0 0 0 0
9 25 2 0 0 0 0
10 11 1 0 0 0 0
10 26 1 0 0 0 0
11 12 1 0 0 0 0
11 27 1 0 0 0 0
12 13 1 0 0 0 0
12 28 1 0 0 0 0
13 20 1 0 0 0 0
13 29 1 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
14 30 1 0 0 0 0
15 17 1 0 0 0 0
15 31 1 0 0 0 0
15 32 1 0 0 0 0
16 18 1 0 0 0 0
16 33 1 0 0 0 0
16 34 1 0 0 0 0
17 19 1 0 0 0 0
17 35 1 0 0 0 0
17 36 1 0 0 0 0
18 19 1 0 0 0 0
18 37 1 0 0 0 0
18 38 1 0 0 0 0
19 39 1 0 0 0 0
19 40 1 0 0 0 0
20 41 1 0 0 0 0
20 42 1 0 0 0 0
21 22 1 0 0 0 0
22 23 2 0 0 0 0
24 44 1 0 0 0 0
25 48 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(2R,3R,4S,5R)-2-[6-(cyclohexylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
4.2 InChI
InChI=1S/C16H23N5O4/c22-6-10-12(23)13(24)16(25-10)21-8-19-11-14(17-7-18-15(11)21)20-9-4-2-1-3-5-9/h7-10,12-13,16,22-24H,1-6H2,(H,17,18,20)/t10-,12-,13-,16-/m1/s1
4.3 InChIKey
SZBULDQSDUXAPJ-XNIJJKJLSA-N
4.4 Canonical SMILES
C1CCC(CC1)NC2=C3C(=NC=N2)N(C=N3)C4C(C(C(O4)CO)O)O
4.5 Isomeric SMILES
C1CCC(CC1)NC2=C3C(=NC=N2)N(C=N3)[C@H]4[C@@H]([C@@H]([C@H](O4)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)
