3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
54 56 0 1 0 0 0 0 0999 V2000
-5.3000 3.2627 -0.8679 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-4.2526 -1.6228 0.6730 S 0 0 0 0 0 0 0 0 0 0 0 0
0.7403 -1.4718 -0.0969 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9287 -1.1692 -0.8943 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0606 1.2619 0.7636 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2571 2.2451 -0.6640 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5400 1.7610 0.3137 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3365 0.2248 0.4589 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2950 3.7783 -0.5330 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.5787 0.9141 -0.0927 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8895 -0.0896 -0.4288 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3874 0.1016 -0.5595 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4362 0.7880 0.7427 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8317 0.5617 0.8234 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7018 1.4928 1.2380 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8839 -2.1228 -0.6630 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4950 -2.7501 -1.9987 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3788 -3.1815 0.3124 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1293 0.4083 0.3777 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8884 1.4831 0.1768 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4095 1.2184 0.3087 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7628 2.4867 -0.2446 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0945 2.1445 -0.3613 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6582 0.0161 0.3068 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8091 -2.6415 0.2559 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1074 -4.1164 0.5013 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9067 -4.9836 0.1519 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3616 0.0977 -1.3704 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6526 0.8338 -1.3305 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0369 0.1765 1.5626 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9180 -0.2718 1.5322 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6860 1.6509 2.3219 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8342 2.4834 0.7831 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1842 2.5242 -0.2523 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1537 -1.9830 -2.7031 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6743 -3.4649 -1.8770 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3481 -3.2557 -2.4632 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6494 -2.7245 1.2707 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2725 -3.6872 -0.0678 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6030 -3.9262 0.5190 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2391 -0.4095 1.0980 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9554 0.0028 -0.6219 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6155 1.6970 1.2712 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2561 0.5857 0.0263 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9518 4.4895 -0.8272 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3348 4.0386 -0.3602 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0910 2.7449 -0.6836 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5461 -2.4769 -0.7947 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9587 -2.3361 0.8746 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9624 -4.4392 -0.1051 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3683 -4.2838 1.5534 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0381 -4.7149 0.7616 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1355 -6.0386 0.3324 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6344 -4.8702 -0.9024 H 0 0 0 0 0 0 0 0 0 0 0 0
1 23 1 0 0 0 0
2 24 1 0 0 0 0
2 25 1 0 0 0 0
3 11 1 0 0 0 0
3 16 1 0 0 0 0
4 12 1 0 0 0 0
4 16 1 0 0 0 0
5 14 1 0 0 0 0
5 19 1 0 0 0 0
6 21 1 0 0 0 0
6 47 1 0 0 0 0
7 13 1 0 0 0 0
7 20 1 0 0 0 0
7 34 1 0 0 0 0
8 20 1 0 0 0 0
8 24 2 0 0 0 0
9 22 1 0 0 0 0
9 45 1 0 0 0 0
9 46 1 0 0 0 0
10 23 2 0 0 0 0
10 24 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 28 1 0 0 0 0
12 14 1 0 0 0 0
12 29 1 0 0 0 0
13 15 1 0 0 0 0
13 30 1 0 0 0 0
14 15 1 0 0 0 0
14 31 1 0 0 0 0
15 32 1 0 0 0 0
15 33 1 0 0 0 0
16 17 1 0 0 0 0
16 18 1 0 0 0 0
17 35 1 0 0 0 0
17 36 1 0 0 0 0
17 37 1 0 0 0 0
18 38 1 0 0 0 0
18 39 1 0 0 0 0
18 40 1 0 0 0 0
19 21 1 0 0 0 0
19 41 1 0 0 0 0
19 42 1 0 0 0 0
20 22 2 0 0 0 0
21 43 1 0 0 0 0
21 44 1 0 0 0 0
22 23 1 0 0 0 0
25 26 1 0 0 0 0
25 48 1 0 0 0 0
25 49 1 0 0 0 0
26 27 1 0 0 0 0
26 50 1 0 0 0 0
26 51 1 0 0 0 0
27 52 1 0 0 0 0
27 53 1 0 0 0 0
27 54 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
2-[[(3aR,4S,6R,6aS)-6-[(5-amino-6-chloro-2-propylsulfanylpyrimidin-4-yl)amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]oxy]ethanol
4.2 InChI
InChI=1S/C17H27ClN4O4S/c1-4-7-27-16-21-14(18)11(19)15(22-16)20-9-8-10(24-6-5-23)13-12(9)25-17(2,3)26-13/h9-10,12-13,23H,4-8,19H2,1-3H3,(H,20,21,22)/t9-,10+,12+,13-/m1/s1
4.3 InChIKey
LODREYVWDWCAOB-RSLMWUCJSA-N
4.4 Canonical SMILES
CCCSC1=NC(=C(C(=N1)Cl)N)NC2CC(C3C2OC(O3)(C)C)OCCO
4.5 Isomeric SMILES
CCCSC1=NC(=C(C(=N1)Cl)N)N[C@@H]2C[C@@H]([C@@H]3[C@H]2OC(O3)(C)C)OCCO
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)
