3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
47 49 0 1 0 0 0 0 0999 V2000
3.5679 -1.4967 -1.4227 P 0 0 1 0 0 0 0 0 0 0 0 0
4.4507 1.2395 -0.7907 P 0 0 2 0 0 0 0 0 0 0 0 0
2.8789 2.6754 1.2518 P 0 0 0 0 0 0 0 0 0 0 0 0
-0.2487 -1.1423 -0.1164 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0776 -1.2121 2.9429 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2530 -3.6717 2.4273 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2083 -2.2497 -0.9724 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4172 -0.0002 -0.8330 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7167 -2.1486 -0.4887 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8608 -1.5512 -2.8940 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5594 2.4490 -0.1966 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6392 1.6393 -2.3456 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7282 0.9816 -0.0475 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0210 4.0296 1.0451 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7498 1.5217 1.3252 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8449 2.7017 2.3994 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5251 -0.5026 -0.1923 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.9251 -0.7792 -1.9064 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.6242 1.3392 0.9484 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.6529 2.0242 -0.2225 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.3963 0.9618 -2.2340 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6002 -1.7904 1.7408 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2069 -2.3556 1.9102 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3730 -0.7210 0.6799 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3124 -2.3229 0.4823 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8269 -2.2658 0.3927 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5093 0.4321 -0.0332 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8194 -1.2048 -1.3318 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3668 0.2436 -1.1053 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4733 1.0835 -1.1809 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7308 2.0927 0.7680 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3138 -2.5589 1.4199 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3948 -1.7333 2.5838 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1174 0.2501 1.1208 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0532 -3.1821 -0.0945 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2792 -3.1420 0.8676 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2019 -1.3664 0.8916 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1154 -1.9170 3.6115 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6742 -3.6285 3.3026 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2021 -2.0159 -1.6934 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9062 2.8568 1.5176 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1930 1.5831 -2.2662 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2651 0.2598 -2.9497 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0890 -3.0220 -0.7351 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2298 1.0937 -2.9075 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5783 4.4343 1.8212 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2459 1.4004 2.1579 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 8 1 0 0 0 0
1 9 1 0 0 0 0
1 10 2 0 0 0 0
2 8 1 0 0 0 0
2 11 1 0 0 0 0
2 12 1 0 0 0 0
2 13 2 0 0 0 0
3 11 1 0 0 0 0
3 14 1 0 0 0 0
3 15 1 0 0 0 0
3 16 2 0 0 0 0
4 24 1 0 0 0 0
4 25 1 0 0 0 0
5 22 1 0 0 0 0
5 38 1 0 0 0 0
6 23 1 0 0 0 0
6 39 1 0 0 0 0
7 26 1 0 0 0 0
9 44 1 0 0 0 0
12 45 1 0 0 0 0
14 46 1 0 0 0 0
15 47 1 0 0 0 0
17 24 1 0 0 0 0
17 27 1 0 0 0 0
17 28 1 0 0 0 0
18 28 2 0 0 0 0
18 29 1 0 0 0 0
19 27 2 0 0 0 0
19 31 1 0 0 0 0
20 30 1 0 0 0 0
20 31 2 0 0 0 0
21 30 1 0 0 0 0
21 42 1 0 0 0 0
21 43 1 0 0 0 0
22 23 1 0 0 0 0
22 24 1 0 0 0 0
22 32 1 0 0 0 0
23 25 1 0 0 0 0
23 33 1 0 0 0 0
24 34 1 0 0 0 0
25 26 1 0 0 0 0
25 35 1 0 0 0 0
26 36 1 0 0 0 0
26 37 1 0 0 0 0
27 29 1 0 0 0 0
28 40 1 0 0 0 0
29 30 2 0 0 0 0
31 41 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
4.2 InChI
InChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)
4.3 InChIKey
ZKHQWZAMYRWXGA-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N
4.5 Isomeric SMILES
-
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)
