3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
45 45 0 1 0 0 0 0 0999 V2000
-1.0482 0.6477 -2.1464 S 0 0 0 0 0 0 0 0 0 0 0 0
-3.9832 -0.8800 -0.3513 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7229 0.9732 -1.4277 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5901 1.9434 2.5416 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9483 -2.6882 0.1071 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0790 0.3223 0.9433 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5846 -1.0885 -0.9318 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6508 -0.4504 0.1081 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3010 1.8027 0.0752 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2765 1.2090 -0.9482 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0403 -3.7449 -0.2123 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7800 1.1679 0.0097 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8288 1.8253 -0.9933 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7759 -5.0779 -0.1697 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1229 -3.7213 0.7704 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7168 -1.3435 -0.2564 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4315 0.2084 -1.2443 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9229 0.4345 -0.6725 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3640 0.8053 -0.2717 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5420 0.7856 2.1345 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1274 3.1807 -0.2628 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2896 3.9987 0.2666 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8867 -0.3100 2.9319 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6522 -3.6284 -1.2321 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2548 1.9621 0.6006 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0629 2.4135 -0.4766 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3964 2.5276 -1.6145 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7766 -2.8705 0.6622 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1882 -5.2765 0.8262 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6107 -5.0852 -0.8795 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1045 -5.9032 -0.4291 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2270 -3.8160 1.8048 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6968 -2.7918 0.7028 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8135 -4.5479 0.5721 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9615 -0.6572 0.7003 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1215 1.4945 0.5843 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1964 3.5663 0.1687 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0712 3.3033 -1.3506 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3642 3.9175 1.3564 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2387 3.6566 -0.1600 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1612 5.0551 0.0108 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0670 -0.5757 2.4682 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7053 0.0360 3.9531 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5315 -1.1925 2.9705 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7310 -1.3326 -0.7966 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 17 1 0 0 0 0
2 18 1 0 0 0 0
2 45 1 0 0 0 0
3 18 2 0 0 0 0
4 20 2 0 0 0 0
5 11 1 0 0 0 0
5 16 1 0 0 0 0
5 28 1 0 0 0 0
6 12 1 0 0 0 0
6 20 1 0 0 0 0
6 35 1 0 0 0 0
7 16 2 0 0 0 0
7 17 1 0 0 0 0
8 16 1 0 0 0 0
8 19 2 0 0 0 0
9 19 1 0 0 0 0
9 21 1 0 0 0 0
9 36 1 0 0 0 0
10 17 2 0 0 0 0
10 19 1 0 0 0 0
11 14 1 0 0 0 0
11 15 1 0 0 0 0
11 24 1 0 0 0 0
12 13 1 0 0 0 0
12 18 1 0 0 0 0
12 25 1 0 0 0 0
13 26 1 0 0 0 0
13 27 1 0 0 0 0
14 29 1 0 0 0 0
14 30 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
15 34 1 0 0 0 0
20 23 1 0 0 0 0
21 22 1 0 0 0 0
21 37 1 0 0 0 0
21 38 1 0 0 0 0
22 39 1 0 0 0 0
22 40 1 0 0 0 0
22 41 1 0 0 0 0
23 42 1 0 0 0 0
23 43 1 0 0 0 0
23 44 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(2R)-2-acetamido-3-[[4-(ethylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]sulfanyl]propanoic acid
4.2 InChI
InChI=1S/C13H22N6O3S/c1-5-14-11-17-12(15-7(2)3)19-13(18-11)23-6-9(10(21)22)16-8(4)20/h7,9H,5-6H2,1-4H3,(H,16,20)(H,21,22)(H2,14,15,17,18,19)/t9-/m0/s1
4.3 InChIKey
JYBXBVCDDNBLJW-VIFPVBQESA-N
4.4 Canonical SMILES
CCNC1=NC(=NC(=N1)SCC(C(=O)O)NC(=O)C)NC(C)C
4.5 Isomeric SMILES
CCNC1=NC(=NC(=N1)SC[C@@H](C(=O)O)NC(=O)C)NC(C)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)
