3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
55 57 0 1 0 0 0 0 0999 V2000
2.5218 0.8706 2.1843 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1899 -3.1520 1.4023 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1450 -1.4004 -2.8701 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9256 3.1782 0.5379 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3273 -1.5091 -2.2836 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1110 1.6657 1.8189 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1475 1.2914 -2.0709 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2435 -1.7146 -0.4173 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7150 2.5606 0.8021 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4759 2.8925 -1.4381 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8365 4.2984 -0.5145 N 0 0 0 0 0 0 0 0 0 0 0 0
4.7567 -0.9732 0.7857 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3187 0.0769 -0.2060 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1550 -2.3640 0.5027 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3562 1.0899 -0.0078 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6638 -2.3953 0.5146 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6765 -1.6214 -0.5189 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2673 1.8258 -1.1706 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7936 0.2249 -1.4934 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2424 -0.4971 0.3559 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9516 -2.1630 -0.6620 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9817 -2.6569 1.7029 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1251 -2.4539 0.5380 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5201 1.4571 1.1084 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8017 0.9060 -0.0608 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5571 -2.1925 -0.6503 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5874 -2.6862 1.7145 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6102 -2.4842 0.5500 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1441 -1.5029 -1.9611 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7061 3.2421 -0.4329 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3604 1.9344 0.8898 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4093 4.2523 1.3504 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8510 -1.0503 0.7537 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5035 -0.6601 1.8045 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5448 -3.0748 1.2430 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5182 -2.7313 -0.4668 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0845 -2.5749 -0.1586 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5323 -0.3322 -2.0528 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3393 -0.5462 0.3337 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9486 -0.6750 1.3991 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2991 1.6264 -3.0123 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4681 -1.9733 -1.5990 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5254 -2.8355 2.6268 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7018 -1.1294 -1.0443 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1627 1.1383 -1.0680 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7094 0.9826 -0.0404 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0427 -2.0388 -1.5942 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0740 -2.8862 2.6513 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0877 2.8962 1.5273 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7582 4.8497 -1.3621 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2460 4.5590 0.2676 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4885 -1.3305 -3.7863 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9889 5.1854 0.9660 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0825 4.1205 2.3863 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5005 4.3088 1.2931 H 0 0 0 0 0 0 0 0 0 0 0 0
1 24 2 0 0 0 0
2 28 2 0 0 0 0
3 29 1 0 0 0 0
3 52 1 0 0 0 0
4 31 1 0 0 0 0
4 32 1 0 0 0 0
5 29 2 0 0 0 0
6 31 2 0 0 0 0
7 18 1 0 0 0 0
7 19 1 0 0 0 0
7 41 1 0 0 0 0
8 17 1 0 0 0 0
8 28 1 0 0 0 0
8 44 1 0 0 0 0
9 24 1 0 0 0 0
9 30 1 0 0 0 0
9 49 1 0 0 0 0
10 18 1 0 0 0 0
10 30 2 0 0 0 0
11 30 1 0 0 0 0
11 50 1 0 0 0 0
11 51 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 15 1 0 0 0 0
13 19 2 0 0 0 0
14 16 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
15 18 2 0 0 0 0
15 24 1 0 0 0 0
16 21 2 0 0 0 0
16 22 1 0 0 0 0
17 20 1 0 0 0 0
17 29 1 0 0 0 0
17 37 1 0 0 0 0
19 38 1 0 0 0 0
20 25 1 0 0 0 0
20 39 1 0 0 0 0
20 40 1 0 0 0 0
21 26 1 0 0 0 0
21 42 1 0 0 0 0
22 27 2 0 0 0 0
22 43 1 0 0 0 0
23 26 2 0 0 0 0
23 27 1 0 0 0 0
23 28 1 0 0 0 0
25 31 1 0 0 0 0
25 45 1 0 0 0 0
25 46 1 0 0 0 0
26 47 1 0 0 0 0
27 48 1 0 0 0 0
32 53 1 0 0 0 0
32 54 1 0 0 0 0
32 55 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(2S)-2-[[4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]-5-methoxy-5-oxopentanoic acid
4.2 InChI
InChI=1S/C21H23N5O6/c1-32-15(27)9-8-14(20(30)31)24-18(28)12-5-2-11(3-6-12)4-7-13-10-23-17-16(13)19(29)26-21(22)25-17/h2-3,5-6,10,14H,4,7-9H2,1H3,(H,24,28)(H,30,31)(H4,22,23,25,26,29)/t14-/m0/s1
4.3 InChIKey
KHRSEJRFFOKXIA-AWEZNQCLSA-N
4.4 Canonical SMILES
COC(=O)CCC(C(=O)O)NC(=O)C1=CC=C(C=C1)CCC2=CNC3=C2C(=O)NC(=N3)N
4.5 Isomeric SMILES
COC(=O)CC[C@@H](C(=O)O)NC(=O)C1=CC=C(C=C1)CCC2=CNC3=C2C(=O)NC(=N3)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)
