3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
71 75 0 1 0 0 0 0 0999 V2000
4.1022 1.3461 -1.6570 P 0 0 1 0 0 0 0 0 0 0 0 0
4.3117 -1.6039 -1.5256 P 0 0 1 0 0 0 0 0 0 0 0 0
-0.7288 2.7430 -1.8928 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0909 -3.1742 0.9241 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0153 4.3536 0.5872 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3658 2.2485 1.6100 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1896 -4.4845 -0.6107 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3819 -2.3331 0.5436 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8391 2.2929 -1.3008 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1618 -2.5711 -0.8793 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6062 -0.1496 -1.2923 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1518 1.3345 -3.2741 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3926 1.7469 -1.0027 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5621 -1.6726 -0.6758 O 0 5 0 0 0 0 0 0 0 0 0 0
4.3758 -1.8745 -3.0132 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5108 2.1281 3.8276 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4582 1.2675 -1.2127 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0055 -1.6198 2.4410 N 0 3 0 0 0 0 0 0 0 0 0 0
-3.0956 -0.6018 -2.2468 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.4842 1.7678 0.0305 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.2135 0.0961 -0.3832 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.8733 -1.7703 -1.8421 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1769 1.0049 1.9425 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4305 3.0553 0.1628 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6997 2.0680 0.3771 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5768 3.0576 -1.3557 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6026 2.3802 -0.8066 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5469 -3.2240 -0.8013 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9964 -2.2598 0.2782 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9401 -3.3797 -0.4993 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1662 -2.7226 1.4619 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5664 2.0156 -1.8582 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8036 -2.3584 -1.2265 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7428 1.0331 -0.8121 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1146 0.2593 -2.0739 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0290 -0.7693 2.2840 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8695 -1.5106 3.4501 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1194 -0.1304 -1.4640 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2130 0.2711 3.1835 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7347 -0.4895 4.3800 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4080 -0.5967 -1.2242 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3193 0.4086 4.2413 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7089 1.2187 0.1835 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3194 1.1989 3.0222 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3351 2.8053 0.7195 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3132 1.0453 0.3251 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8652 4.0487 -1.7242 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2630 3.2334 -0.6083 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7755 -2.8809 -1.8142 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7416 -1.2332 0.0011 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3043 -4.3914 -0.7101 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6227 -3.5667 1.9938 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6218 2.0498 -2.9515 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2502 1.0050 -1.5814 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6917 -2.4617 -2.3105 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5178 -1.3442 -0.9360 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7459 4.9675 0.3994 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0937 1.6050 1.6474 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8452 -5.0907 -1.2887 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8462 -2.2707 -0.3077 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1405 0.1943 -2.5394 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6554 -0.9475 1.4260 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6708 -2.2376 3.5011 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4393 -0.3923 5.1990 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4235 1.2089 4.9689 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3807 1.7476 0.8510 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9202 0.9204 -3.7216 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8134 -2.0893 -1.6512 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2736 -2.2899 -2.4685 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9608 1.6359 1.8088 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0932 0.2764 1.2448 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 11 1 0 0 0 0
1 12 1 0 0 0 0
1 13 2 0 0 0 0
2 10 1 0 0 0 0
2 11 1 0 0 0 0
2 14 1 0 0 0 0
2 15 2 0 0 0 0
3 26 1 0 0 0 0
3 27 1 0 0 0 0
4 30 1 0 0 0 0
4 31 1 0 0 0 0
5 24 1 0 0 0 0
5 57 1 0 0 0 0
6 25 1 0 0 0 0
6 58 1 0 0 0 0
7 28 1 0 0 0 0
7 59 1 0 0 0 0
8 29 1 0 0 0 0
8 60 1 0 0 0 0
9 32 1 0 0 0 0
10 33 1 0 0 0 0
12 67 1 0 0 0 0
16 44 2 0 0 0 0
17 27 1 0 0 0 0
17 34 1 0 0 0 0
17 35 1 0 0 0 0
18 31 1 0 0 0 0
18 36 1 0 0 0 0
18 37 2 0 0 0 0
19 35 2 0 0 0 0
19 38 1 0 0 0 0
20 34 2 0 0 0 0
20 43 1 0 0 0 0
21 41 1 0 0 0 0
21 43 2 0 0 0 0
22 41 1 0 0 0 0
22 68 1 0 0 0 0
22 69 1 0 0 0 0
23 44 1 0 0 0 0
23 70 1 0 0 0 0
23 71 1 0 0 0 0
24 25 1 0 0 0 0
24 26 1 0 0 0 0
24 45 1 0 0 0 0
25 27 1 0 0 0 0
25 46 1 0 0 0 0
26 32 1 0 0 0 0
26 47 1 0 0 0 0
27 48 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 33 1 0 0 0 0
30 51 1 0 0 0 0
31 52 1 0 0 0 0
32 53 1 0 0 0 0
32 54 1 0 0 0 0
33 55 1 0 0 0 0
33 56 1 0 0 0 0
34 38 1 0 0 0 0
35 61 1 0 0 0 0
36 39 2 0 0 0 0
36 62 1 0 0 0 0
37 40 1 0 0 0 0
37 63 1 0 0 0 0
38 41 2 0 0 0 0
39 42 1 0 0 0 0
39 44 1 0 0 0 0
40 42 2 0 0 0 0
40 64 1 0 0 0 0
42 65 1 0 0 0 0
43 66 1 0 0 0 0
M CHG 2 14 -1 18 1
4. International Nomenclature & Identifiers
4.1 IUPAC Name
[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-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/C21H27N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
4.3 InChIKey
BAWFJGJZGIEFAR-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)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)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)
