3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
53 54 0 0 0 0 0 0 0999 V2000
-3.8459 -0.6966 2.4664 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.5496 4.7395 -1.5555 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7932 2.9054 -0.1830 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0586 -0.1610 0.1685 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1065 -2.7328 -2.4516 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6346 0.5910 1.8045 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3321 -2.2028 -2.2757 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1794 1.7189 0.3187 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9988 -0.2104 1.3190 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8744 -0.6801 -0.0009 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7656 -1.5031 -0.6819 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2712 0.6412 1.0859 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6228 -0.3091 1.5796 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1039 -0.5457 2.1204 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6346 0.5228 1.3563 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1533 -1.3779 2.3433 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2099 -1.4960 2.6140 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5774 2.7513 -0.2476 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5202 -0.8181 0.8162 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2818 3.7353 -1.0115 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5073 -0.7731 0.2639 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1296 -1.8625 -0.0220 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4370 0.1320 0.3659 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6559 -1.9569 -1.3104 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9632 0.0375 -0.9226 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5729 -1.0071 -1.7605 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8352 -0.0223 0.7617 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1851 -2.1508 -1.8462 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1961 5.7045 -2.2913 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1543 0.4677 0.8427 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3786 -3.4409 -3.6662 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3715 1.2328 1.0105 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8415 -2.1238 2.7324 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5573 -2.3359 3.2106 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1845 1.7483 0.1616 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0096 4.1779 -0.3222 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8043 3.2005 -1.8126 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4210 -2.6177 0.3090 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7523 0.9534 1.0044 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3527 -2.7706 -1.9627 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6768 0.7773 -1.2735 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9827 -1.0807 -2.7636 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2199 -1.1377 -0.8386 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7678 -1.5824 -0.5080 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5002 6.4500 -2.6843 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7120 5.2289 -3.1310 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9176 6.2070 -1.6399 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0625 0.2786 0.2644 H 1 0 0 0 0 0 0 0 0 0 0 0
7.2790 0.0404 1.8422 H 1 0 0 0 0 0 0 0 0 0 0 0
6.9932 1.5484 0.9005 H 1 0 0 0 0 0 0 0 0 0 0 0
0.4361 -3.8514 -4.0383 H 1 0 0 0 0 0 0 0 0 0 0 0
2.0706 -4.2667 -3.4758 H 1 0 0 0 0 0 0 0 0 0 0 0
1.7862 -2.7590 -4.4185 H 1 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 19 1 0 0 0 0
2 20 1 0 0 0 0
2 29 1 0 0 0 0
3 18 2 0 0 0 0
4 27 1 0 0 0 0
4 30 1 0 0 0 0
5 28 1 0 0 0 0
5 31 1 0 0 0 0
6 27 2 0 0 0 0
7 28 2 0 0 0 0
8 12 1 0 0 0 0
8 18 1 0 0 0 0
8 35 1 0 0 0 0
9 13 1 0 0 0 0
9 21 2 0 0 0 0
10 21 1 0 0 0 0
10 27 1 0 0 0 0
10 43 1 0 0 0 0
11 21 1 0 0 0 0
11 28 1 0 0 0 0
11 44 1 0 0 0 0
12 13 2 0 0 0 0
12 15 1 0 0 0 0
13 16 1 0 0 0 0
14 15 2 0 0 0 0
14 17 1 0 0 0 0
15 32 1 0 0 0 0
16 17 2 0 0 0 0
16 33 1 0 0 0 0
17 34 1 0 0 0 0
18 20 1 0 0 0 0
19 22 2 0 0 0 0
19 23 1 0 0 0 0
20 36 1 0 0 0 0
20 37 1 0 0 0 0
22 24 1 0 0 0 0
22 38 1 0 0 0 0
23 25 2 0 0 0 0
23 39 1 0 0 0 0
24 26 2 0 0 0 0
24 40 1 0 0 0 0
25 26 1 0 0 0 0
25 41 1 0 0 0 0
26 42 1 0 0 0 0
29 45 1 0 0 0 0
29 46 1 0 0 0 0
29 47 1 0 0 0 0
30 48 1 0 0 0 0
30 49 1 0 0 0 0
30 50 1 0 0 0 0
31 51 1 0 0 0 0
31 52 1 0 0 0 0
31 53 1 0 0 0 0
M ISO 6 48 2 49 2 50 2 51 2 52 2 53 2
4. International Nomenclature & Identifiers
4.1 IUPAC Name
trideuteriomethyl N-[N'-[2-[(2-methoxyacetyl)amino]-4-phenylsulfanylphenyl]-N-(trideuteriomethoxycarbonyl)carbamimidoyl]carbamate
4.2 InChI
InChI=1S/C20H22N4O6S/c1-28-12-17(25)21-16-11-14(31-13-7-5-4-6-8-13)9-10-15(16)22-18(23-19(26)29-2)24-20(27)30-3/h4-11H,12H2,1-3H3,(H,21,25)(H2,22,23,24,26,27)/i2D3,3D3
4.3 InChIKey
HMCCXLBXIJMERM-XERRXZQWSA-N
4.4 Canonical SMILES
COCC(=O)NC1=C(C=CC(=C1)SC2=CC=CC=C2)N=C(NC(=O)OC)NC(=O)OC
4.5 Isomeric SMILES
[2H]C([2H])([2H])OC(=O)NC(=NC1=C(C=C(C=C1)SC2=CC=CC=C2)NC(=O)COC)NC(=O)OC([2H])([2H])[2H]
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)
