3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
58 60 0 1 0 0 0 0 0999 V2000
6.5599 -2.7804 0.0239 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7417 0.8904 -2.3246 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.1750 1.9982 -0.1966 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5109 2.1589 1.3382 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4960 -3.5237 1.0738 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.7174 -3.1642 -1.1553 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8131 -0.8564 1.3154 N 0 0 3 0 0 0 0 0 0 0 0 0
5.1920 1.7470 0.5152 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4244 0.5993 1.3661 N 0 0 0 0 0 0 0 0 0 0 0 0
6.8870 1.1121 -1.0523 N 0 0 0 0 0 0 0 0 0 0 0 0
7.5359 -1.1277 -1.2057 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.7558 0.8697 -0.2394 N 0 0 0 0 0 0 0 0 0 0 0 0
8.5718 0.4702 -2.5469 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7838 0.1388 1.6953 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3969 1.5434 1.7056 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5914 0.0400 0.7401 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7836 -0.5227 0.3490 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9713 0.7576 -0.0791 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6396 -2.1831 1.8999 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6410 -1.5907 -0.2645 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1756 0.6638 0.7610 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6377 0.1948 -1.5838 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9020 1.2258 1.4458 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0010 0.1677 -0.5307 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1197 0.9099 -0.7158 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3328 0.7953 -0.4528 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6994 -0.4867 -0.9707 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1561 1.2915 0.8388 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2551 0.2334 -1.1376 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6405 0.8625 -1.0853 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8056 -1.4007 0.2565 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9244 1.7363 0.2662 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3716 -2.7704 -0.0501 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4467 -0.0678 2.7202 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6283 2.3195 1.7831 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0526 1.6492 2.5785 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3997 -1.0152 0.5077 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8124 0.5501 -0.2053 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3619 2.6954 0.1970 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9092 -2.1801 2.7165 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5812 -2.5453 2.3253 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2775 -2.8907 1.1471 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5039 0.9817 2.3024 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1459 -1.8040 -1.6555 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7763 1.6224 2.4502 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8097 -0.2791 -1.0985 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1150 1.4650 -1.6624 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6991 -0.3834 -1.4126 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0863 -0.9918 -1.7290 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9596 1.7648 1.3954 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3734 -0.1631 -2.1427 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6280 0.7644 0.7618 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4557 -0.9343 1.0049 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8122 -1.5462 0.6951 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7140 1.4156 -2.8853 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1478 -0.2608 -2.9498 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6900 2.5466 0.4329 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8796 -4.4059 0.8818 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 2 0 0 0 0
2 30 2 0 0 0 0
3 32 1 0 0 0 0
3 57 1 0 0 0 0
4 32 2 0 0 0 0
5 33 1 0 0 0 0
5 58 1 0 0 0 0
6 33 2 0 0 0 0
7 14 1 0 0 0 0
7 17 1 0 0 0 0
7 19 1 0 0 0 0
8 15 1 0 0 0 0
8 18 1 0 0 0 0
8 39 1 0 0 0 0
9 16 1 0 0 0 0
9 21 1 0 0 0 0
9 43 1 0 0 0 0
10 18 1 0 0 0 0
10 22 2 0 0 0 0
11 20 1 0 0 0 0
11 22 1 0 0 0 0
11 44 1 0 0 0 0
12 25 1 0 0 0 0
12 30 1 0 0 0 0
12 52 1 0 0 0 0
13 22 1 0 0 0 0
13 55 1 0 0 0 0
13 56 1 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
14 34 1 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
16 37 1 0 0 0 0
16 38 1 0 0 0 0
17 18 2 0 0 0 0
17 20 1 0 0 0 0
19 40 1 0 0 0 0
19 41 1 0 0 0 0
19 42 1 0 0 0 0
21 23 2 0 0 0 0
21 24 1 0 0 0 0
23 28 1 0 0 0 0
23 45 1 0 0 0 0
24 29 2 0 0 0 0
24 46 1 0 0 0 0
25 27 1 0 0 0 0
25 32 1 0 0 0 0
25 47 1 0 0 0 0
26 28 2 0 0 0 0
26 29 1 0 0 0 0
26 30 1 0 0 0 0
27 31 1 0 0 0 0
27 48 1 0 0 0 0
27 49 1 0 0 0 0
28 50 1 0 0 0 0
29 51 1 0 0 0 0
31 33 1 0 0 0 0
31 53 1 0 0 0 0
31 54 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(2S)-2-[[4-[(2-amino-5-methyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid
4.2 InChI
InChI=1S/C20H25N7O6/c1-27-12(9-23-16-15(27)18(31)26-20(21)25-16)8-22-11-4-2-10(3-5-11)17(30)24-13(19(32)33)6-7-14(28)29/h2-5,12-13,22H,6-9H2,1H3,(H,24,30)(H,28,29)(H,32,33)(H4,21,23,25,26,31)/t12?,13-/m0/s1
4.3 InChIKey
ZNOVTXRBGFNYRX-ABLWVSNPSA-N
4.4 Canonical SMILES
CN1C(CNC2=C1C(=O)NC(=N2)N)CNC3=CC=C(C=C3)C(=O)NC(CCC(=O)O)C(=O)O
4.5 Isomeric SMILES
CN1C(CNC2=C1C(=O)NC(=N2)N)CNC3=CC=C(C=C3)C(=O)N[C@@H](CCC(=O)O)C(=O)O
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)
