3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
76 80 0 1 0 0 0 0 0999 V2000
5.7995 1.8802 -1.1248 P 0 0 0 0 0 0 0 0 0 0 0 0
-1.7668 2.7849 -1.0905 P 0 0 1 0 0 0 0 0 0 0 0 0
-4.7152 2.7346 -0.8298 P 0 0 1 0 0 0 0 0 0 0 0 0
1.3370 1.2879 0.9804 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7884 -0.9904 -1.0550 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7679 1.1832 -0.0866 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7894 2.9264 1.7544 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6488 3.0365 0.0523 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3668 -3.3375 -2.1829 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8322 -4.1230 0.3625 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6763 1.2994 -1.6136 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1739 2.7928 -0.2929 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3551 1.2866 -2.5621 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1929 1.1175 -0.8223 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8652 3.3772 -1.0414 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8072 4.1707 -1.9243 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5401 1.5635 -1.9335 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9165 3.8498 -1.8329 O 0 5 0 0 0 0 0 0 0 0 0 0
-5.6356 2.5968 0.3635 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7681 1.2885 4.3565 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1694 -0.6527 -0.1022 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7724 -1.8453 0.9778 N 0 3 0 0 0 0 0 0 0 0 0 0
1.0364 -2.0053 -1.4647 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9229 -2.1678 0.6259 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6760 -4.3678 -0.4012 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9032 -4.8834 -1.9238 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2854 1.8735 2.7396 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3990 1.5256 -0.1599 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0793 2.8429 0.5187 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5295 0.5594 0.6301 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5896 2.7024 0.8161 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.6960 -2.4094 -1.1495 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8983 -2.7372 0.0966 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.1532 -1.0359 -1.5309 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5385 -2.1607 -0.2544 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7081 3.2195 -0.3121 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9251 0.1073 -0.8871 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8229 -1.8517 -0.0739 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1034 -0.7949 -0.9507 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1050 -2.6763 -0.9254 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9348 -0.6447 1.5505 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9435 -2.7720 1.4775 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2323 -0.3233 2.7032 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5690 -3.9789 -1.0786 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2151 -2.5059 2.6281 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3643 -1.2669 3.2443 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2753 -3.4516 0.3971 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4013 0.9754 3.3321 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0790 1.5553 -1.2089 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3379 3.7213 -0.0786 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0108 0.2371 1.5616 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3056 3.1820 1.7597 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7779 -2.4524 -0.9958 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3285 -2.2296 0.9681 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1141 -0.9023 -2.6181 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9294 -2.8496 -0.8531 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9031 2.6763 -1.2426 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8796 4.2863 -0.4854 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6438 0.2389 0.1608 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0030 -0.0751 -0.9407 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5250 3.7573 2.1851 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4153 0.0096 -1.1598 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8608 -3.0734 -2.9779 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7444 -4.4441 0.4620 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6305 0.0150 1.0627 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8722 -3.7172 0.9534 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4595 -3.2495 3.0384 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2075 -1.0585 4.1446 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7933 1.6256 -3.3715 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0100 1.4275 -1.2679 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1584 -3.7972 0.9238 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3280 4.2090 -2.7546 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0761 -4.5957 -2.4292 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2596 -5.8246 -2.0184 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4164 2.7907 3.1546 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8308 1.7021 1.9043 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 13 1 0 0 0 0
1 14 1 0 0 0 0
1 15 2 0 0 0 0
2 8 1 0 0 0 0
2 12 1 0 0 0 0
2 16 1 0 0 0 0
2 17 2 0 0 0 0
3 11 1 0 0 0 0
3 12 1 0 0 0 0
3 18 1 0 0 0 0
3 19 2 0 0 0 0
4 30 1 0 0 0 0
4 31 1 0 0 0 0
5 34 1 0 0 0 0
5 35 1 0 0 0 0
6 28 1 0 0 0 0
7 29 1 0 0 0 0
7 61 1 0 0 0 0
8 36 1 0 0 0 0
9 32 1 0 0 0 0
9 63 1 0 0 0 0
10 33 1 0 0 0 0
10 64 1 0 0 0 0
11 37 1 0 0 0 0
13 69 1 0 0 0 0
14 70 1 0 0 0 0
16 72 1 0 0 0 0
20 48 2 0 0 0 0
21 30 1 0 0 0 0
21 38 1 0 0 0 0
21 39 1 0 0 0 0
22 35 1 0 0 0 0
22 41 1 0 0 0 0
22 42 2 0 0 0 0
23 39 2 0 0 0 0
23 40 1 0 0 0 0
24 38 2 0 0 0 0
24 47 1 0 0 0 0
25 44 1 0 0 0 0
25 47 2 0 0 0 0
26 44 1 0 0 0 0
26 73 1 0 0 0 0
26 74 1 0 0 0 0
27 48 1 0 0 0 0
27 75 1 0 0 0 0
27 76 1 0 0 0 0
28 29 1 0 0 0 0
28 30 1 0 0 0 0
28 49 1 0 0 0 0
29 31 1 0 0 0 0
29 50 1 0 0 0 0
30 51 1 0 0 0 0
31 36 1 0 0 0 0
31 52 1 0 0 0 0
32 33 1 0 0 0 0
32 34 1 0 0 0 0
32 53 1 0 0 0 0
33 35 1 0 0 0 0
33 54 1 0 0 0 0
34 37 1 0 0 0 0
34 55 1 0 0 0 0
35 56 1 0 0 0 0
36 57 1 0 0 0 0
36 58 1 0 0 0 0
37 59 1 0 0 0 0
37 60 1 0 0 0 0
38 40 1 0 0 0 0
39 62 1 0 0 0 0
40 44 2 0 0 0 0
41 43 2 0 0 0 0
41 65 1 0 0 0 0
42 45 1 0 0 0 0
42 66 1 0 0 0 0
43 46 1 0 0 0 0
43 48 1 0 0 0 0
45 46 2 0 0 0 0
45 67 1 0 0 0 0
46 68 1 0 0 0 0
47 71 1 0 0 0 0
M CHG 2 18 -1 22 1
4. International Nomenclature & Identifiers
4.1 IUPAC Name
[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate
4.2 InChI
InChI=1S/C21H28N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1-4,7-8,10-11,13-16,20-21,29-31H,5-6H2,(H7-,22,23,24,25,32,33,34,35,36,37,38,39)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
4.3 InChIKey
XJLXINKUBYWONI-NNYOXOHSSA-N
4.4 Canonical SMILES
C1=CC(=C[N+](=C1)C2C(C(C(O2)COP(=O)([O-])OP(=O)(O)OCC3C(C(C(O3)N4C=NC5=C(N=CN=C54)N)OP(=O)(O)O)O)O)O)C(=O)N
4.5 Isomeric SMILES
C1=CC(=C[N+](=C1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C(N=CN=C54)N)OP(=O)(O)O)O)O)O)C(=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)
