3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
49 52 0 0 0 0 0 0 0999 V2000
1.0011 2.1221 2.7015 I 0 0 0 0 0 0 0 0 0 0 0 0
0.2253 1.4097 -0.7082 S 0 0 0 0 0 0 0 0 0 0 0 0
5.2787 1.1258 -1.6819 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9742 1.5950 0.5774 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2239 -0.8946 -0.6557 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.4450 1.3561 0.4854 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8818 -1.1150 0.0427 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9902 -3.1853 -0.3989 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2150 -4.6227 0.4606 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9755 -3.7994 0.9613 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3333 0.2277 -0.0373 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4395 -0.2961 -1.1610 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6140 0.8430 -0.5971 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6655 1.9550 -0.0358 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0711 -2.2108 -0.3245 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0295 -0.3154 -0.4120 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2408 -2.3268 0.1065 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3289 3.1066 -0.9789 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5325 2.4328 1.1248 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6611 -3.5903 0.5094 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9439 1.4918 -0.1960 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8897 1.2641 -1.1986 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2226 1.3187 -0.8456 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6199 1.5865 0.4446 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3498 1.7655 1.1221 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4676 -4.3599 0.0160 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7062 1.8146 1.4529 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3852 1.3012 -0.7735 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7889 0.9746 0.5548 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5826 -0.5927 0.6484 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1775 0.4972 -1.8686 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9684 -1.0619 -1.7414 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1603 0.0881 -1.1755 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3028 1.6391 -1.2804 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2435 1.2032 -0.5886 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6766 0.5996 1.1288 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2297 3.6914 -1.2001 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5976 3.7944 -0.5388 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9491 2.7599 -1.9451 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7906 1.6030 1.7922 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4700 2.8637 0.7569 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0213 3.1988 1.7189 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6068 1.0507 -2.2246 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1420 -5.2092 -0.0096 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0512 2.0234 2.4604 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9827 0.3823 -0.7666 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0104 2.1249 -1.1370 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2574 -4.7270 1.2478 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6314 -3.0308 0.9978 H 0 0 0 0 0 0 0 0 0 0 0 0
1 25 1 0 0 0 0
2 16 1 0 0 0 0
2 21 1 0 0 0 0
3 23 1 0 0 0 0
3 28 1 0 0 0 0
4 24 1 0 0 0 0
4 28 1 0 0 0 0
5 12 1 0 0 0 0
5 15 1 0 0 0 0
5 16 1 0 0 0 0
6 13 1 0 0 0 0
6 14 1 0 0 0 0
6 36 1 0 0 0 0
7 16 2 0 0 0 0
7 17 1 0 0 0 0
8 15 2 0 0 0 0
8 26 1 0 0 0 0
9 20 1 0 0 0 0
9 26 2 0 0 0 0
10 20 1 0 0 0 0
10 48 1 0 0 0 0
10 49 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
14 18 1 0 0 0 0
14 19 1 0 0 0 0
14 35 1 0 0 0 0
15 17 1 0 0 0 0
17 20 2 0 0 0 0
18 37 1 0 0 0 0
18 38 1 0 0 0 0
18 39 1 0 0 0 0
19 40 1 0 0 0 0
19 41 1 0 0 0 0
19 42 1 0 0 0 0
21 22 1 0 0 0 0
21 25 2 0 0 0 0
22 23 2 0 0 0 0
22 43 1 0 0 0 0
23 24 1 0 0 0 0
24 27 2 0 0 0 0
25 27 1 0 0 0 0
26 44 1 0 0 0 0
27 45 1 0 0 0 0
28 46 1 0 0 0 0
28 47 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine
4.2 InChI
InChI=1S/C18H21IN6O2S/c1-10(2)21-4-3-5-25-17-15(16(20)22-8-23-17)24-18(25)28-14-7-13-12(6-11(14)19)26-9-27-13/h6-8,10,21H,3-5,9H2,1-2H3,(H2,20,22,23)
4.3 InChIKey
SUPVGFZUWFMATN-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)NCCCN1C2=NC=NC(=C2N=C1SC3=C(C=C4C(=C3)OCO4)I)N
4.5 Isomeric SMILES
-
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)
