3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
45 48 0 1 0 0 0 0 0999 V2000
3.9621 0.6028 0.9926 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8561 -1.8697 -0.8461 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8173 0.3658 -2.0752 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6733 2.7615 1.6155 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8526 -0.2197 0.2797 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0208 0.9640 0.0209 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9032 -2.4326 0.6024 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7588 -0.3536 0.1313 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5347 -2.3758 0.5043 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9507 -0.7746 -0.9727 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2833 -0.5137 0.3787 C 0 0 1 0 0 0 0 0 0 0 0 0
4.6913 0.5225 -1.2386 C 0 0 1 0 0 0 0 0 0 0 0 0
5.0765 0.9671 0.1616 C 0 0 1 0 0 0 0 0 0 0 0 0
5.3349 2.4590 0.2734 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8217 -1.1111 0.3860 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2944 1.0132 0.0613 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3298 -0.3577 0.2224 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5413 -1.0384 0.2878 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3306 -2.9809 0.6461 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0343 -1.0037 0.1893 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1414 -0.0148 -0.0496 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7052 0.6570 1.0274 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5873 0.2146 -1.3449 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7322 1.5746 0.8052 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6144 1.1320 -1.5669 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1868 1.8124 -0.4920 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2538 -1.0248 -1.7791 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3828 -1.3645 1.0627 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0022 1.2426 -1.6969 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9531 0.4181 0.5295 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4454 3.0425 0.0146 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1623 2.7719 -0.3696 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3283 -2.6596 -0.6376 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2499 1.2326 -2.1548 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8876 1.9085 -0.0654 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9315 2.4772 2.1766 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7068 0.6475 -0.0253 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3631 -4.0515 0.8178 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1762 -1.4841 1.1659 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0932 -1.8042 -0.5595 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3574 0.4810 2.0414 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1471 -0.3080 -2.1896 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1775 2.1045 1.6423 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9680 1.3174 -2.5770 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9861 2.5271 -0.6650 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 13 1 0 0 0 0
2 10 1 0 0 0 0
2 33 1 0 0 0 0
3 12 1 0 0 0 0
3 34 1 0 0 0 0
4 14 1 0 0 0 0
4 36 1 0 0 0 0
5 11 1 0 0 0 0
5 15 1 0 0 0 0
5 16 1 0 0 0 0
6 16 2 0 0 0 0
6 17 1 0 0 0 0
7 15 2 0 0 0 0
7 19 1 0 0 0 0
8 18 1 0 0 0 0
8 20 1 0 0 0 0
8 37 1 0 0 0 0
9 18 1 0 0 0 0
9 19 2 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 27 1 0 0 0 0
11 28 1 0 0 0 0
12 13 1 0 0 0 0
12 29 1 0 0 0 0
13 14 1 0 0 0 0
13 30 1 0 0 0 0
14 31 1 0 0 0 0
14 32 1 0 0 0 0
15 17 1 0 0 0 0
16 35 1 0 0 0 0
17 18 2 0 0 0 0
19 38 1 0 0 0 0
20 21 1 0 0 0 0
20 39 1 0 0 0 0
20 40 1 0 0 0 0
21 22 2 0 0 0 0
21 23 1 0 0 0 0
22 24 1 0 0 0 0
22 41 1 0 0 0 0
23 25 2 0 0 0 0
23 42 1 0 0 0 0
24 26 2 0 0 0 0
24 43 1 0 0 0 0
25 26 1 0 0 0 0
25 44 1 0 0 0 0
26 45 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(2R,3R,4S,5R)-2-[6-(benzylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
4.2 InChI
InChI=1S/C17H19N5O4/c23-7-11-13(24)14(25)17(26-11)22-9-21-12-15(19-8-20-16(12)22)18-6-10-4-2-1-3-5-10/h1-5,8-9,11,13-14,17,23-25H,6-7H2,(H,18,19,20)/t11-,13-,14-,17-/m1/s1
4.3 InChIKey
MRPKNNSABYPGBF-LSCFUAHRSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)CNC2=C3C(=NC=N2)N(C=N3)C4C(C(C(O4)CO)O)O
4.5 Isomeric SMILES
C1=CC=C(C=C1)CNC2=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)
