3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
64 66 0 1 0 0 0 0 0999 V2000
-6.5307 -0.2516 -0.6422 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7733 -2.3114 2.0601 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6645 -0.4966 -1.9629 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5085 2.0722 -0.9943 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7308 1.7734 1.1573 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0379 -0.9366 0.2110 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0209 0.5239 0.7505 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2452 1.7048 -1.4321 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1197 3.6841 -1.0111 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6042 3.8716 0.8378 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2518 2.0123 2.2522 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9802 5.6915 -0.5867 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2155 -2.6100 -0.3319 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1788 -1.5945 0.3596 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7844 -2.3924 0.0262 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7270 -4.0454 -0.0061 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8896 -0.1584 -0.0117 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4231 -0.6110 0.4384 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8565 -2.0784 -0.9668 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3736 -2.5043 1.3545 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5695 0.6165 1.3457 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8931 -1.9880 0.6968 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4822 -1.8763 -0.6315 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0349 -2.3021 1.6897 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3189 -1.7725 1.0543 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1166 1.9327 0.7044 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4945 0.4260 -1.0905 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2003 -0.4487 -0.8603 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9679 -5.0720 -0.7402 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7729 1.8025 0.4076 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3832 2.4114 -0.6910 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6447 1.9106 0.3556 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8951 2.5905 1.1271 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3514 -5.9102 -1.3393 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2458 4.3508 -0.2339 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3363 -0.0916 -1.8144 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1629 2.0770 -1.4820 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3307 -2.4700 -1.4173 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1263 -1.6902 1.4518 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2179 -1.8244 0.0896 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7853 -4.1270 -0.2834 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6676 -4.2455 1.0704 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8728 -1.4717 0.9506 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1589 -1.9935 -2.0072 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0788 -2.7474 2.1444 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0029 0.4542 2.2718 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6202 0.7292 1.6404 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1758 -1.6648 -1.4397 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2647 -2.3886 2.7308 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5879 -0.4964 -0.5839 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7155 2.1575 -0.1853 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2743 2.7655 1.3992 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1976 -0.1000 -1.7247 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8038 -6.6529 -1.8706 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3719 0.0567 -1.4973 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2843 -0.9909 -2.4354 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0125 0.7882 -2.3786 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0961 1.0115 2.2509 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6039 2.5995 2.7626 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1968 2.0100 -2.5726 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6018 1.2199 -1.0983 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6738 3.0138 -1.2015 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3300 6.2317 -0.0328 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4423 6.0951 -1.3898 H 0 0 0 0 0 0 0 0 0 0 0 0
1 28 1 0 0 0 0
1 36 1 0 0 0 0
2 25 2 0 0 0 0
3 28 2 0 0 0 0
4 32 1 0 0 0 0
4 37 1 0 0 0 0
5 32 2 0 0 0 0
6 18 1 0 0 0 0
6 25 1 0 0 0 0
6 50 1 0 0 0 0
7 17 1 0 0 0 0
7 30 2 0 0 0 0
8 27 1 0 0 0 0
8 31 2 0 0 0 0
9 31 1 0 0 0 0
9 35 2 0 0 0 0
10 33 2 0 0 0 0
10 35 1 0 0 0 0
11 33 1 0 0 0 0
11 58 1 0 0 0 0
11 59 1 0 0 0 0
12 35 1 0 0 0 0
12 63 1 0 0 0 0
12 64 1 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 16 1 0 0 0 0
13 38 1 0 0 0 0
14 17 1 0 0 0 0
14 39 1 0 0 0 0
14 40 1 0 0 0 0
15 19 2 0 0 0 0
15 20 1 0 0 0 0
16 29 1 0 0 0 0
16 41 1 0 0 0 0
16 42 1 0 0 0 0
17 27 2 0 0 0 0
18 21 1 0 0 0 0
18 28 1 0 0 0 0
18 43 1 0 0 0 0
19 23 1 0 0 0 0
19 44 1 0 0 0 0
20 24 2 0 0 0 0
20 45 1 0 0 0 0
21 26 1 0 0 0 0
21 46 1 0 0 0 0
21 47 1 0 0 0 0
22 23 2 0 0 0 0
22 24 1 0 0 0 0
22 25 1 0 0 0 0
23 48 1 0 0 0 0
24 49 1 0 0 0 0
26 32 1 0 0 0 0
26 51 1 0 0 0 0
26 52 1 0 0 0 0
27 53 1 0 0 0 0
29 34 3 0 0 0 0
30 31 1 0 0 0 0
30 33 1 0 0 0 0
34 54 1 0 0 0 0
36 55 1 0 0 0 0
36 56 1 0 0 0 0
36 57 1 0 0 0 0
37 60 1 0 0 0 0
37 61 1 0 0 0 0
37 62 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
dimethyl (2S)-2-[[4-[1-(2,4-diaminopteridin-6-yl)pent-4-yn-2-yl]benzoyl]amino]pentanedioate
4.2 InChI
InChI=1S/C25H27N7O5/c1-4-5-16(12-17-13-28-22-20(29-17)21(26)31-25(27)32-22)14-6-8-15(9-7-14)23(34)30-18(24(35)37-3)10-11-19(33)36-2/h1,6-9,13,16,18H,5,10-12H2,2-3H3,(H,30,34)(H4,26,27,28,31,32)/t16?,18-/m0/s1
4.3 InChIKey
APABDPCMDMRBDJ-DAFXYXGESA-N
4.4 Canonical SMILES
COC(=O)CCC(C(=O)OC)NC(=O)C1=CC=C(C=C1)C(CC#C)CC2=CN=C3C(=N2)C(=NC(=N3)N)N
4.5 Isomeric SMILES
COC(=O)CC[C@@H](C(=O)OC)NC(=O)C1=CC=C(C=C1)C(CC#C)CC2=CN=C3C(=N2)C(=NC(=N3)N)N
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)
