3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
57 61 0 1 0 0 0 0 0999 V2000
-0.0227 -2.3504 -0.4395 S 0 0 0 0 0 0 0 0 0 0 0 0
4.7804 -2.2729 -0.7558 F 0 0 0 0 0 0 0 0 0 0 0 0
7.3385 -1.3898 -1.1415 F 0 0 0 0 0 0 0 0 0 0 0 0
-5.4021 1.1882 -2.1956 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2997 -0.5054 -1.1339 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4307 -2.5158 -0.1903 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9350 2.3911 1.0392 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4738 1.2968 0.4003 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3794 2.5821 0.7894 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0881 2.8580 0.9633 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3712 0.1714 0.3387 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9362 -0.5380 -0.0363 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2160 2.2909 -0.1664 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3768 2.1488 1.0695 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3567 3.2792 0.9540 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8251 0.6736 0.1193 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.9576 0.1619 -1.3260 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.1572 -0.5456 1.0137 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3057 1.3189 -0.4229 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9637 -0.9858 -1.2315 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.5561 -1.6825 0.0621 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0195 1.4231 0.6834 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2456 0.7176 0.3152 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3748 1.7279 0.6777 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0252 -0.0468 -0.4683 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6110 1.7696 -0.6199 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0499 -0.9617 -0.7109 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6356 0.8547 -0.8621 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5968 -0.7179 0.0053 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3551 -0.5109 -0.9078 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8291 -2.8629 1.0781 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4109 -4.2629 0.9174 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1323 -4.7049 2.1822 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7048 2.6621 -1.0527 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6352 1.3802 1.7921 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9720 4.2795 0.7919 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2307 3.2450 1.5938 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5419 1.4833 0.3117 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0013 -0.2113 -1.7080 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0152 -0.2823 1.6442 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3315 -0.8265 1.6754 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8958 -1.6325 -2.1125 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3573 -2.2962 0.4861 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5690 3.3033 1.2922 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0146 -0.4148 -0.3227 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8438 2.8309 -0.5924 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5601 0.7842 -3.0659 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8789 -1.2783 -1.0209 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1639 -2.9105 0.6574 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6518 1.2053 -1.0167 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6297 -2.1492 1.2998 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1157 -2.8414 1.9090 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6152 -4.9843 0.6954 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1205 -4.2876 0.0813 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9594 -4.0277 2.4188 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4488 -4.7253 3.0370 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5437 -5.7107 2.0519 H 0 0 0 0 0 0 0 0 0 0 0 0
1 29 1 0 0 0 0
1 31 1 0 0 0 0
2 27 1 0 0 0 0
3 30 1 0 0 0 0
4 17 1 0 0 0 0
4 47 1 0 0 0 0
5 20 1 0 0 0 0
5 48 1 0 0 0 0
6 21 1 0 0 0 0
6 49 1 0 0 0 0
7 14 1 0 0 0 0
7 22 1 0 0 0 0
7 44 1 0 0 0 0
8 9 1 0 0 0 0
8 16 1 0 0 0 0
8 23 1 0 0 0 0
9 10 2 0 0 0 0
10 24 1 0 0 0 0
11 22 1 0 0 0 0
11 29 2 0 0 0 0
12 23 2 0 0 0 0
12 29 1 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 19 1 0 0 0 0
13 34 1 0 0 0 0
14 15 1 0 0 0 0
14 35 1 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
16 17 1 0 0 0 0
16 18 1 0 0 0 0
16 38 1 0 0 0 0
17 20 1 0 0 0 0
17 39 1 0 0 0 0
18 21 1 0 0 0 0
18 40 1 0 0 0 0
18 41 1 0 0 0 0
19 25 2 0 0 0 0
19 26 1 0 0 0 0
20 21 1 0 0 0 0
20 42 1 0 0 0 0
21 43 1 0 0 0 0
22 24 2 0 0 0 0
23 24 1 0 0 0 0
25 27 1 0 0 0 0
25 45 1 0 0 0 0
26 28 2 0 0 0 0
26 46 1 0 0 0 0
27 30 2 0 0 0 0
28 30 1 0 0 0 0
28 50 1 0 0 0 0
31 32 1 0 0 0 0
31 51 1 0 0 0 0
31 52 1 0 0 0 0
32 33 1 0 0 0 0
32 53 1 0 0 0 0
32 54 1 0 0 0 0
33 55 1 0 0 0 0
33 56 1 0 0 0 0
33 57 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(1S,2R,3S,4R)-4-[7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclopentane-1,2,3-triol
4.2 InChI
InChI=1S/C21H24F2N6O3S/c1-2-5-33-21-25-19(24-13-7-10(13)9-3-4-11(22)12(23)6-9)16-20(26-21)29(28-27-16)14-8-15(30)18(32)17(14)31/h3-4,6,10,13-15,17-18,30-32H,2,5,7-8H2,1H3,(H,24,25,26)/t10-,13+,14+,15-,17-,18+/m0/s1
4.3 InChIKey
XYLIQTKEYHWYGG-XUNGLMTJSA-N
4.4 Canonical SMILES
CCCSC1=NC(=C2C(=N1)N(N=N2)C3CC(C(C3O)O)O)NC4CC4C5=CC(=C(C=C5)F)F
4.5 Isomeric SMILES
CCCSC1=NC(=C2C(=N1)N(N=N2)[C@@H]3C[C@@H]([C@H]([C@H]3O)O)O)N[C@@H]4C[C@H]4C5=CC(=C(C=C5)F)F
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)
