3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
35 37 0 1 0 0 0 0 0999 V2000
1.8324 -0.9380 -0.9805 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2530 2.2050 0.6644 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3841 1.6866 -0.9401 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5298 -2.9925 -0.1082 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3375 -0.4205 -0.1721 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8280 -1.8586 0.6578 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8271 1.3752 -0.8492 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.1538 0.8360 -0.3476 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.8015 -1.2239 0.6844 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6847 0.8646 0.5483 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9575 0.1290 -0.5668 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1276 0.7423 0.0994 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1660 -0.6631 -0.4923 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5312 -1.7285 0.5319 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5604 0.1730 -0.3172 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5521 -1.6393 0.4180 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4696 -0.7340 0.2033 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0300 2.9323 1.6111 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8110 -0.3657 0.1761 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1552 1.6201 -0.8207 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5376 0.3454 1.5049 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7781 0.7722 -1.4372 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8584 0.9085 0.8964 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8359 -0.7327 -1.3568 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8118 -1.7724 1.3555 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5288 -1.5525 0.9448 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3002 1.5497 -1.2363 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2522 -2.3225 0.6548 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0298 3.1488 1.2259 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0936 2.3957 2.5631 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5295 3.8882 1.7902 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6397 -3.1353 -0.4732 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4657 2.5746 -1.2324 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5482 -2.1209 1.0761 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7693 -0.9335 0.6537 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 13 1 0 0 0 0
2 10 1 0 0 0 0
2 18 1 0 0 0 0
3 12 1 0 0 0 0
3 27 1 0 0 0 0
4 14 1 0 0 0 0
4 32 1 0 0 0 0
5 11 1 0 0 0 0
5 15 1 0 0 0 0
5 16 1 0 0 0 0
6 16 2 0 0 0 0
6 17 1 0 0 0 0
7 15 2 0 0 0 0
7 20 1 0 0 0 0
8 19 1 0 0 0 0
8 20 2 0 0 0 0
9 19 1 0 0 0 0
9 34 1 0 0 0 0
9 35 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 21 1 0 0 0 0
11 22 1 0 0 0 0
12 13 1 0 0 0 0
12 23 1 0 0 0 0
13 14 1 0 0 0 0
13 24 1 0 0 0 0
14 25 1 0 0 0 0
14 26 1 0 0 0 0
15 17 1 0 0 0 0
16 28 1 0 0 0 0
17 19 2 0 0 0 0
18 29 1 0 0 0 0
18 30 1 0 0 0 0
18 31 1 0 0 0 0
20 33 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-ol
4.2 InChI
InChI=1S/C11H15N5O4/c1-19-8-7(18)5(2-17)20-11(8)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17-18H,2H2,1H3,(H2,12,13,14)/t5-,7-,8-,11-/m1/s1
4.3 InChIKey
FPUGCISOLXNPPC-IOSLPCCCSA-N
4.4 Canonical SMILES
COC1C(C(OC1N2C=NC3=C(N=CN=C32)N)CO)O
4.5 Isomeric SMILES
CO[C@@H]1[C@@H]([C@H](O[C@H]1N2C=NC3=C(N=CN=C32)N)CO)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)