3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
69 73 0 1 0 0 0 0 0999 V2000
0.3319 1.4902 -0.7487 S 0 0 0 0 0 0 0 0 0 0 0 0
5.0946 1.5283 -2.3252 F 0 0 0 0 0 0 0 0 0 0 0 0
7.5034 1.8520 -1.0743 F 0 0 0 0 0 0 0 0 0 0 0 0
-4.0240 1.0340 -1.3313 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9383 -1.4969 2.0514 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8268 -0.6658 0.2240 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2264 3.1553 0.3092 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7269 4.9120 0.2597 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7803 -3.2788 0.1140 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7385 -2.5169 -0.0909 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5109 -3.8230 0.1426 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1919 -4.0006 0.1945 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9869 -1.0555 -0.2900 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3922 -0.5171 -0.4221 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7388 -1.8212 0.9621 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1885 -2.9162 0.0723 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1257 -3.2629 1.1901 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1535 -1.9895 -0.2064 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.4773 -0.9139 0.8454 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.4734 -1.3325 -1.5711 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0532 0.0541 -1.2566 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.5469 -0.0448 0.1827 C 0 0 1 0 0 0 0 0 0 0 0 0
4.7481 -0.8382 0.4163 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7263 -2.3665 -0.0632 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5713 -1.8255 -0.1944 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5965 -2.7877 -0.0097 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4501 -0.0950 -0.7258 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9772 -0.6730 1.0548 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5596 2.3382 -1.5035 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3811 0.8137 -1.2294 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9082 0.2353 0.5512 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0726 -0.2248 -0.4530 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6102 0.9788 -0.5909 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5269 3.3590 -1.0662 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2560 1.9109 0.7547 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7090 3.3661 0.7136 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3036 4.0076 0.8487 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4827 3.7347 1.9711 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0883 3.6762 2.2944 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0618 -1.4072 1.7071 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5900 -3.0118 -0.9316 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1218 -3.5932 0.9199 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7209 -3.7575 2.0654 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7856 -2.8761 -0.0622 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5970 -0.3057 1.0809 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6026 -1.2734 -2.2320 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2344 -1.9420 -2.0736 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8508 0.2827 -1.9744 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6248 0.9139 0.7041 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5106 -4.2487 0.2418 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4990 -0.2125 -1.2362 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2200 -1.2429 1.9478 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2165 -0.7725 2.6373 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4450 -0.0880 -0.2551 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8131 2.4817 -2.5592 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4668 2.4721 -0.9032 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8648 0.3651 1.0486 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9171 4.3718 -1.2155 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6089 3.2290 -1.6509 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1247 1.2513 0.8429 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6125 1.7390 1.6241 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3524 3.5397 -0.1576 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8471 4.0360 0.6232 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8034 4.7802 1.9259 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8623 3.6077 2.8641 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3750 3.1098 2.0797 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9983 3.8873 2.8611 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2737 4.2898 2.6897 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8067 2.6250 2.3964 H 0 0 0 0 0 0 0 0 0 0 0 0
1 32 1 0 0 0 0
1 35 1 0 0 0 0
2 30 1 0 0 0 0
3 33 1 0 0 0 0
4 21 1 0 0 0 0
4 29 1 0 0 0 0
5 19 1 0 0 0 0
5 53 1 0 0 0 0
6 22 1 0 0 0 0
6 54 1 0 0 0 0
7 34 1 0 0 0 0
7 37 1 0 0 0 0
8 37 2 0 0 0 0
9 16 1 0 0 0 0
9 24 1 0 0 0 0
9 50 1 0 0 0 0
10 11 1 0 0 0 0
10 18 1 0 0 0 0
10 25 1 0 0 0 0
11 12 2 0 0 0 0
12 26 1 0 0 0 0
13 24 1 0 0 0 0
13 32 2 0 0 0 0
14 25 2 0 0 0 0
14 32 1 0 0 0 0
15 16 1 0 0 0 0
15 17 1 0 0 0 0
15 23 1 0 0 0 0
15 40 1 0 0 0 0
16 17 1 0 0 0 0
16 41 1 0 0 0 0
17 42 1 0 0 0 0
17 43 1 0 0 0 0
18 19 1 0 0 0 0
18 20 1 0 0 0 0
18 44 1 0 0 0 0
19 22 1 0 0 0 0
19 45 1 0 0 0 0
20 21 1 0 0 0 0
20 46 1 0 0 0 0
20 47 1 0 0 0 0
21 22 1 0 0 0 0
21 48 1 0 0 0 0
22 49 1 0 0 0 0
23 27 2 0 0 0 0
23 28 1 0 0 0 0
24 26 2 0 0 0 0
25 26 1 0 0 0 0
27 30 1 0 0 0 0
27 51 1 0 0 0 0
28 31 2 0 0 0 0
28 52 1 0 0 0 0
29 34 1 0 0 0 0
29 55 1 0 0 0 0
29 56 1 0 0 0 0
30 33 2 0 0 0 0
31 33 1 0 0 0 0
31 57 1 0 0 0 0
34 58 1 0 0 0 0
34 59 1 0 0 0 0
35 36 1 0 0 0 0
35 60 1 0 0 0 0
35 61 1 0 0 0 0
36 38 1 0 0 0 0
36 62 1 0 0 0 0
36 63 1 0 0 0 0
37 39 1 0 0 0 0
38 64 1 0 0 0 0
38 65 1 0 0 0 0
38 66 1 0 0 0 0
39 67 1 0 0 0 0
39 68 1 0 0 0 0
39 69 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
2-[(1S,2S,3S,4R)-4-[7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]oxyethyl acetate
4.2 InChI
InChI=1S/C25H30F2N6O5S/c1-3-8-39-25-29-23(28-17-10-14(17)13-4-5-15(26)16(27)9-13)20-24(30-25)33(32-31-20)18-11-19(22(36)21(18)35)38-7-6-37-12(2)34/h4-5,9,14,17-19,21-22,35-36H,3,6-8,10-11H2,1-2H3,(H,28,29,30)/t14-,17+,18+,19-,21-,22+/m0/s1
4.3 InChIKey
VDQCATJZBYAKMC-FYEBJQQMSA-N
4.4 Canonical SMILES
CCCSC1=NC(=C2C(=N1)N(N=N2)C3CC(C(C3O)O)OCCOC(=O)C)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)OCCOC(=O)C)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)
