3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
37 39 0 1 0 0 0 0 0999 V2000
3.4499 2.0354 0.1977 P 0 0 0 0 0 0 0 0 0 0 0 0
0.7155 -1.1706 1.0439 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0313 -1.6409 -1.8720 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8127 -3.9783 0.2082 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8062 0.6373 0.7002 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4705 2.4993 -1.0027 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7875 1.5597 -0.5765 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6707 3.0554 1.2762 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5790 -1.2214 0.4120 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.7693 -0.7774 0.4451 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7225 0.9873 -0.1303 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5298 2.6081 -0.3809 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.8327 2.0169 -0.1084 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1784 -2.5678 -0.8040 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6504 -2.7469 -0.4923 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3408 -1.9859 0.5074 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9638 -1.5841 0.4515 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5661 -0.3790 -0.2573 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7063 0.1114 0.1238 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8502 -1.7080 0.5959 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0685 0.3649 0.1499 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4706 1.6701 -0.1153 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2333 2.2144 -0.3720 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3448 -3.4926 -1.0674 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2935 -2.7678 -1.3776 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5156 -2.7850 1.2391 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6168 -1.8894 1.2772 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8818 0.0124 -1.0150 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5082 -0.6587 -0.7387 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4329 -2.0408 -2.6621 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7539 -4.0588 0.4393 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0397 -2.7455 0.8353 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5076 2.9911 -0.5878 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5367 1.3187 0.0895 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0999 2.9720 -0.3044 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6189 3.3714 -1.4264 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4141 2.2400 -0.9033 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 6 1 0 0 0 0
1 7 1 0 0 0 0
1 8 2 0 0 0 0
2 16 1 0 0 0 0
2 17 1 0 0 0 0
3 14 1 0 0 0 0
3 30 1 0 0 0 0
4 15 1 0 0 0 0
4 31 1 0 0 0 0
5 18 1 0 0 0 0
6 36 1 0 0 0 0
7 37 1 0 0 0 0
9 16 1 0 0 0 0
9 19 1 0 0 0 0
9 20 1 0 0 0 0
10 20 2 0 0 0 0
10 21 1 0 0 0 0
11 19 2 0 0 0 0
11 23 1 0 0 0 0
12 22 1 0 0 0 0
12 23 2 0 0 0 0
13 22 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
14 24 1 0 0 0 0
15 17 1 0 0 0 0
15 25 1 0 0 0 0
16 26 1 0 0 0 0
17 18 1 0 0 0 0
17 27 1 0 0 0 0
18 28 1 0 0 0 0
18 29 1 0 0 0 0
19 21 1 0 0 0 0
20 32 1 0 0 0 0
21 22 2 0 0 0 0
23 33 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
[(2R,3S,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
4.2 InChI
InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7+,10-/m1/s1
4.3 InChIKey
UDMBCSSLTHHNCD-UHTZMRCNSA-N
4.4 Canonical SMILES
C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)COP(=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)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)