3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
42 44 0 1 0 0 0 0 0999 V2000
-3.0310 1.0308 0.9657 P 0 0 2 0 0 0 0 0 0 0 0 0
-3.8752 -1.1051 -0.8725 P 0 0 0 0 0 0 0 0 0 0 0 0
1.2372 1.6709 1.0895 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3274 2.3717 -1.7496 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2049 4.2750 -0.1676 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5662 1.6947 1.1468 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8145 -0.1382 -0.1299 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8812 2.1443 0.1567 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6735 0.5673 2.2409 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9610 -1.8981 -1.9437 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7324 -0.0856 -1.7880 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6815 -1.9735 0.0475 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6465 -0.0300 0.2230 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7755 -1.9507 0.1023 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3757 -0.8891 0.3117 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3453 -3.3282 0.2346 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3456 -4.6341 0.0918 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1310 2.0484 -1.0710 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3259 3.2696 -0.6722 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4014 1.4092 0.2825 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4758 2.7376 0.4772 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8591 2.1703 0.0149 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7085 -1.0242 0.2390 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8723 -0.6381 0.1394 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4285 -2.2058 0.1640 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6969 -3.3893 0.1637 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2229 -2.1000 0.3033 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5324 1.3895 -1.7105 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7585 3.7052 -1.4996 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2685 1.8535 0.7872 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3102 3.4906 1.2560 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7205 1.3439 -0.6876 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4498 2.9508 -0.4749 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8263 2.9981 -1.1979 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6543 5.0227 0.1215 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7952 -0.0752 0.1078 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3020 -2.1011 0.3831 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3541 -4.6822 0.0385 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7921 -5.4800 0.0929 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2591 2.9031 0.6502 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3647 -2.6208 -2.4700 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5050 -0.4288 -2.2854 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 7 1 0 0 0 0
1 8 1 0 0 0 0
1 9 2 0 0 0 0
2 7 1 0 0 0 0
2 10 1 0 0 0 0
2 11 1 0 0 0 0
2 12 2 0 0 0 0
3 20 1 0 0 0 0
3 21 1 0 0 0 0
4 18 1 0 0 0 0
4 34 1 0 0 0 0
5 19 1 0 0 0 0
5 35 1 0 0 0 0
6 22 1 0 0 0 0
8 40 1 0 0 0 0
10 41 1 0 0 0 0
11 42 1 0 0 0 0
13 20 1 0 0 0 0
13 23 1 0 0 0 0
13 24 1 0 0 0 0
14 24 2 0 0 0 0
14 25 1 0 0 0 0
15 23 2 0 0 0 0
15 27 1 0 0 0 0
16 26 1 0 0 0 0
16 27 2 0 0 0 0
17 26 1 0 0 0 0
17 38 1 0 0 0 0
17 39 1 0 0 0 0
18 19 1 0 0 0 0
18 20 1 0 0 0 0
18 28 1 0 0 0 0
19 21 1 0 0 0 0
19 29 1 0 0 0 0
20 30 1 0 0 0 0
21 22 1 0 0 0 0
21 31 1 0 0 0 0
22 32 1 0 0 0 0
22 33 1 0 0 0 0
23 25 1 0 0 0 0
24 36 1 0 0 0 0
25 26 2 0 0 0 0
27 37 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
4.2 InChI
InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
4.3 InChIKey
XTWYTFMLZFPYCI-KQYNXXCUSA-N
4.4 Canonical SMILES
C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)N
4.5 Isomeric SMILES
C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)O)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)
