3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
43 44 0 1 0 0 0 0 0999 V2000
3.0257 -1.0134 0.5984 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5032 -2.1734 0.3666 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2751 -0.8857 -1.3338 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6819 1.3437 -1.4230 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8297 -1.7860 0.1537 N 0 0 0 0 0 0 0 0 0 0 0 0
4.7031 1.7761 -0.9820 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4943 -1.3754 -1.2825 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5832 0.3916 1.1816 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1576 1.9354 0.2443 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6564 2.6196 1.9240 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4111 1.7587 0.0429 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8183 1.1201 -0.0181 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6192 1.6269 -1.2632 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4882 3.2331 0.4538 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7531 -0.3615 -0.3582 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7667 -2.5540 0.8872 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1597 -0.4728 0.3176 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8836 -2.4251 0.4109 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5632 -2.8730 1.0074 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1809 -0.2528 -0.5750 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6603 -2.2858 -0.8195 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7695 1.0552 -0.6592 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1033 1.5986 1.1260 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8345 1.2403 0.8209 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2958 1.1969 0.9672 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1227 2.1325 -2.0936 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6239 2.0723 -1.1551 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4772 0.5769 -1.5380 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9390 3.8554 -0.3260 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0715 3.3532 1.3727 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4840 3.6270 0.6464 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6275 1.3475 -0.9429 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8388 2.7515 -0.7213 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8686 -2.2907 1.9451 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9690 -3.6165 0.7172 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8897 -2.6802 -0.6551 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7173 -2.9299 0.9089 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5418 -2.6370 2.0777 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4355 -3.9525 0.8719 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6092 -3.3152 -1.1473 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4991 2.8920 0.2674 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9014 2.4764 2.5859 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0627 3.5473 1.8734 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 18 1 0 0 0 0
2 16 1 0 0 0 0
2 19 1 0 0 0 0
3 15 2 0 0 0 0
4 22 2 0 0 0 0
5 16 1 0 0 0 0
5 17 1 0 0 0 0
5 21 1 0 0 0 0
6 12 1 0 0 0 0
6 32 1 0 0 0 0
6 33 1 0 0 0 0
7 20 1 0 0 0 0
7 21 2 0 0 0 0
8 17 1 0 0 0 0
8 23 2 0 0 0 0
9 22 1 0 0 0 0
9 23 1 0 0 0 0
9 41 1 0 0 0 0
10 23 1 0 0 0 0
10 42 1 0 0 0 0
10 43 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 14 1 0 0 0 0
11 24 1 0 0 0 0
12 15 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
13 28 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
16 34 1 0 0 0 0
16 35 1 0 0 0 0
17 20 2 0 0 0 0
18 19 1 0 0 0 0
18 36 1 0 0 0 0
18 37 1 0 0 0 0
19 38 1 0 0 0 0
19 39 1 0 0 0 0
20 22 1 0 0 0 0
21 40 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethyl (2S)-2-amino-3-methylbutanoate
4.2 InChI
InChI=1S/C13H20N6O4/c1-7(2)8(14)12(21)23-4-3-22-6-19-5-16-9-10(19)17-13(15)18-11(9)20/h5,7-8H,3-4,6,14H2,1-2H3,(H3,15,17,18,20)/t8-/m0/s1
4.3 InChIKey
HDOVUKNUBWVHOX-QMMMGPOBSA-N
4.4 Canonical SMILES
CC(C)C(C(=O)OCCOCN1C=NC2=C1N=C(NC2=O)N)N
4.5 Isomeric SMILES
CC(C)[C@@H](C(=O)OCCOCN1C=NC2=C1N=C(NC2=O)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)
