3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
73 74 0 1 0 0 0 0 0999 V2000
-5.4022 -2.6348 -0.2729 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.7024 6.2229 -1.1959 F 0 0 0 0 0 0 0 0 0 0 0 0
4.4370 -0.7683 -1.0742 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8791 0.5574 2.3636 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6349 2.8029 1.0371 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5112 -1.2355 -0.1760 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4920 -3.3521 0.3634 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2744 -3.3630 -0.8232 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5197 -1.8096 0.7279 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.8399 -1.3879 0.7818 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3809 0.3940 0.2704 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5972 0.6803 1.5810 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0318 1.1988 1.4136 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5600 1.4125 0.7146 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1707 -2.3173 0.6923 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5814 0.9894 0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2763 -1.3241 0.5312 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0242 -0.0152 0.2081 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3148 -2.1269 -1.5067 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1540 0.9430 0.9704 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3512 0.4680 0.0051 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1111 0.8120 0.0876 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5931 -0.4627 -0.4186 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1013 -2.8898 2.1192 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2606 -3.4641 -0.3302 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5107 -0.9093 0.5836 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4553 -2.4332 -2.4766 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9639 -2.2679 -2.2047 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3838 -3.0357 -0.2803 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0048 2.2166 -0.2455 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8763 3.1655 0.7683 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0312 2.6201 -1.5802 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8500 -0.4213 1.3019 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1167 -1.6806 -1.5957 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7741 4.5192 0.4472 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9289 3.9737 -1.9012 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8003 4.9232 -0.8875 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5505 -0.4017 1.4136 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3273 0.8107 2.6392 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0713 2.2703 1.6405 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8101 1.3083 -0.3458 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8069 -1.8573 0.5196 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0372 1.5806 -0.7431 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6231 1.3319 -0.0455 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7877 1.0010 1.9930 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7072 0.4092 -1.0207 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0107 -2.0855 2.8548 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7546 -3.5651 2.2246 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0073 -3.4516 2.3722 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1682 -4.0608 -0.1865 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6011 -4.1340 -0.2382 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2767 -3.0726 -1.3534 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5747 -1.6257 -3.2084 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2503 -3.3586 -3.0280 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4277 -2.5817 -2.0005 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7831 -3.2928 -2.5440 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1501 -1.9733 -1.5346 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9038 -1.5999 -3.0716 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3829 -3.1569 0.1447 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0478 -4.0474 -0.5375 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7344 -2.6646 0.5207 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5299 0.7530 3.2498 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0009 3.2724 0.4680 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8542 2.8670 1.8137 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1312 1.8924 -2.3821 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7727 -0.9435 1.5706 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4718 0.0550 2.2126 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0750 0.3502 0.5600 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4565 -2.3787 -2.3643 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3533 -1.0208 -2.0121 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9681 -1.1128 -1.2180 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6738 5.2587 1.2362 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9493 4.2888 -2.9403 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 2 0 0 0 0
1 8 2 0 0 0 0
1 10 1 0 0 0 0
1 34 1 0 0 0 0
2 37 1 0 0 0 0
3 19 1 0 0 0 0
3 23 1 0 0 0 0
4 13 1 0 0 0 0
4 62 1 0 0 0 0
5 14 1 0 0 0 0
5 63 1 0 0 0 0
6 23 2 0 0 0 0
9 17 2 0 0 0 0
9 26 1 0 0 0 0
10 26 1 0 0 0 0
10 33 1 0 0 0 0
11 22 1 0 0 0 0
11 26 2 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 38 1 0 0 0 0
12 39 1 0 0 0 0
13 16 1 0 0 0 0
13 40 1 0 0 0 0
14 20 1 0 0 0 0
14 41 1 0 0 0 0
15 17 1 0 0 0 0
15 24 1 0 0 0 0
15 25 1 0 0 0 0
15 42 1 0 0 0 0
16 23 1 0 0 0 0
16 43 1 0 0 0 0
16 44 1 0 0 0 0
17 18 1 0 0 0 0
18 21 1 0 0 0 0
18 22 2 0 0 0 0
19 27 1 0 0 0 0
19 28 1 0 0 0 0
19 29 1 0 0 0 0
20 21 2 0 0 0 0
20 45 1 0 0 0 0
21 46 1 0 0 0 0
22 30 1 0 0 0 0
24 47 1 0 0 0 0
24 48 1 0 0 0 0
24 49 1 0 0 0 0
25 50 1 0 0 0 0
25 51 1 0 0 0 0
25 52 1 0 0 0 0
27 53 1 0 0 0 0
27 54 1 0 0 0 0
27 55 1 0 0 0 0
28 56 1 0 0 0 0
28 57 1 0 0 0 0
28 58 1 0 0 0 0
29 59 1 0 0 0 0
29 60 1 0 0 0 0
29 61 1 0 0 0 0
30 31 2 0 0 0 0
30 32 1 0 0 0 0
31 35 1 0 0 0 0
31 64 1 0 0 0 0
32 36 2 0 0 0 0
32 65 1 0 0 0 0
33 66 1 0 0 0 0
33 67 1 0 0 0 0
33 68 1 0 0 0 0
34 69 1 0 0 0 0
34 70 1 0 0 0 0
34 71 1 0 0 0 0
35 37 2 0 0 0 0
35 72 1 0 0 0 0
36 37 1 0 0 0 0
36 73 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
tert-butyl (E,3R,5S)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoate
4.2 InChI
InChI=1S/C26H36FN3O6S/c1-16(2)23-21(13-12-19(31)14-20(32)15-22(33)36-26(3,4)5)24(17-8-10-18(27)11-9-17)29-25(28-23)30(6)37(7,34)35/h8-13,16,19-20,31-32H,14-15H2,1-7H3/b13-12+/t19-,20-/m1/s1
4.3 InChIKey
IJHZGLLGELSZAF-OKLSWEBGSA-N
4.4 Canonical SMILES
CC(C)C1=NC(=NC(=C1C=CC(CC(CC(=O)OC(C)(C)C)O)O)C2=CC=C(C=C2)F)N(C)S(=O)(=O)C
4.5 Isomeric SMILES
CC(C)C1=NC(=NC(=C1/C=C/[C@H](C[C@H](CC(=O)OC(C)(C)C)O)O)C2=CC=C(C=C2)F)N(C)S(=O)(=O)C
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)
