3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
46 48 0 1 0 0 0 0 0999 V2000
3.0331 -1.3063 1.3432 S 0 0 0 0 0 0 0 0 0 0 0 0
0.0024 -1.7082 1.0386 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7451 -4.5613 0.2650 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9996 -3.0615 -1.6224 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4564 2.6341 1.5238 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2720 2.6636 0.1670 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5286 -0.3036 -0.1074 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3505 1.7621 -0.9315 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.7154 -0.1451 0.9392 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.6850 2.0742 0.6383 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5587 3.8178 -0.5527 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0851 2.1423 -1.7426 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0564 -3.5941 -0.4132 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8387 -2.5299 -1.0171 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8512 -2.8022 0.6204 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1713 -1.6858 0.2037 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1414 -2.2212 0.0590 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6796 0.3457 0.2420 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7628 0.5901 -0.8105 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5495 1.6235 -0.2785 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4539 -0.7794 0.3572 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0657 0.0880 -0.8438 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6053 2.5025 -0.0591 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3117 1.3828 -0.5088 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.6731 0.7959 1.0874 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1343 2.2760 0.4027 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6751 -4.1236 -1.1433 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2828 -1.9661 -1.7735 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0579 -3.4180 1.5043 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9993 -2.1160 0.7796 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8928 -1.5375 -0.7551 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7826 -3.0207 -0.3252 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2195 -5.0705 -0.4141 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5244 -3.5089 -0.9375 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2103 0.3368 -1.2076 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9942 -1.6682 0.0137 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1370 -0.2328 1.0154 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5087 -0.4970 -1.5841 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0061 0.3499 -1.3512 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3439 1.1676 -0.0463 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5532 0.4871 1.6414 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3384 4.4377 -0.3801 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7540 4.1398 -1.0733 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5417 1.5774 -2.3945 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5152 2.9625 -1.5375 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9899 3.2198 2.1022 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 21 1 0 0 0 0
2 15 1 0 0 0 0
2 16 1 0 0 0 0
3 13 1 0 0 0 0
3 33 1 0 0 0 0
4 14 1 0 0 0 0
4 34 1 0 0 0 0
5 26 1 0 0 0 0
5 46 1 0 0 0 0
6 26 2 0 0 0 0
7 16 1 0 0 0 0
7 18 1 0 0 0 0
7 19 1 0 0 0 0
8 19 2 0 0 0 0
8 20 1 0 0 0 0
9 18 2 0 0 0 0
9 25 1 0 0 0 0
10 23 1 0 0 0 0
10 25 2 0 0 0 0
11 23 1 0 0 0 0
11 42 1 0 0 0 0
11 43 1 0 0 0 0
12 24 1 0 0 0 0
12 44 1 0 0 0 0
12 45 1 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 27 1 0 0 0 0
14 16 1 0 0 0 0
14 28 1 0 0 0 0
15 17 1 0 0 0 0
15 29 1 0 0 0 0
16 30 1 0 0 0 0
17 31 1 0 0 0 0
17 32 1 0 0 0 0
18 20 1 0 0 0 0
19 35 1 0 0 0 0
20 23 2 0 0 0 0
21 22 1 0 0 0 0
21 36 1 0 0 0 0
21 37 1 0 0 0 0
22 24 1 0 0 0 0
22 38 1 0 0 0 0
22 39 1 0 0 0 0
24 26 1 0 0 0 0
24 40 1 0 0 0 0
25 41 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(2S)-2-amino-4-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]butanoic acid
4.2 InChI
InChI=1S/C14H20N6O5S/c15-6(14(23)24)1-2-26-3-7-9(21)10(22)13(25-7)20-5-19-8-11(16)17-4-18-12(8)20/h4-7,9-10,13,21-22H,1-3,15H2,(H,23,24)(H2,16,17,18)/t6-,7+,9+,10+,13+/m0/s1
4.3 InChIKey
ZJUKTBDSGOFHSH-WFMPWKQPSA-N
4.4 Canonical SMILES
C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)CSCCC(C(=O)O)N)O)O)N
4.5 Isomeric SMILES
C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CSCC[C@@H](C(=O)O)N)O)O)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)
