3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
34 37 0 1 0 0 0 0 0999 V2000
4.5156 0.2791 -0.6420 P 0 0 2 0 0 0 0 0 0 0 0 0
0.8542 -0.0149 1.6387 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2112 -0.6361 -0.9736 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4204 0.6259 0.9430 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2478 -2.5134 -0.3356 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2105 1.6927 -1.3701 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8209 -0.3381 -1.0563 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1765 0.0756 0.3969 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3768 1.9002 -0.0529 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9033 -1.6203 0.1885 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.0567 -0.6269 -0.3878 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.3444 1.7291 -0.6929 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0067 -0.2287 -0.3650 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1801 -0.1747 1.1384 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8240 -1.1619 -0.4871 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0169 -0.7498 0.7363 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1482 0.9272 1.5188 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4502 -0.3579 0.1600 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1835 1.4386 0.2578 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1783 0.7881 -0.1173 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5306 0.6214 -0.3990 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2227 -1.6551 -0.0989 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7150 0.7525 -0.7603 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5832 -1.1268 1.5120 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3089 -1.0775 -1.4487 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3933 -1.6175 1.2906 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8100 1.9107 1.1759 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2599 0.9847 2.6060 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4509 -3.0705 -0.3555 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2969 2.0441 0.3890 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3938 2.1878 -1.1485 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6776 -2.6398 -0.0989 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3239 1.5821 -0.8949 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9540 2.6617 -0.7024 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 1 0 0 0 0
1 4 1 0 0 0 0
1 6 1 0 0 0 0
1 7 2 0 0 0 0
2 14 1 0 0 0 0
2 16 1 0 0 0 0
3 13 1 0 0 0 0
4 17 1 0 0 0 0
5 15 1 0 0 0 0
5 29 1 0 0 0 0
6 31 1 0 0 0 0
8 16 1 0 0 0 0
8 18 1 0 0 0 0
8 19 1 0 0 0 0
9 19 2 0 0 0 0
9 20 1 0 0 0 0
10 18 2 0 0 0 0
10 22 1 0 0 0 0
11 21 1 0 0 0 0
11 22 2 0 0 0 0
12 21 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 23 1 0 0 0 0
14 17 1 0 0 0 0
14 24 1 0 0 0 0
15 16 1 0 0 0 0
15 25 1 0 0 0 0
16 26 1 0 0 0 0
17 27 1 0 0 0 0
17 28 1 0 0 0 0
18 20 1 0 0 0 0
19 30 1 0 0 0 0
20 21 2 0 0 0 0
22 32 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(4aR,6R,7R,7aS)-6-(6-aminopurin-9-yl)-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol
4.2 InChI
InChI=1S/C10H12N5O6P/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7-4(20-10)1-19-22(17,18)21-7/h2-4,6-7,10,16H,1H2,(H,17,18)(H2,11,12,13)/t4-,6-,7-,10-/m1/s1
4.3 InChIKey
IVOMOUWHDPKRLL-KQYNXXCUSA-N
4.4 Canonical SMILES
C1C2C(C(C(O2)N3C=NC4=C(N=CN=C43)N)O)OP(=O)(O1)O
4.5 Isomeric SMILES
C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)OP(=O)(O1)O
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)
