3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
38 39 0 0 0 0 0 0 0999 V2000
1.1208 2.3611 -0.8191 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4465 -1.9708 -1.7133 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1684 -1.2613 1.1876 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3200 0.2047 -1.2827 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3399 -1.7335 -0.2487 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1199 1.0254 0.9717 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2086 -1.1841 1.2555 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6874 0.7693 -2.1751 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8708 1.3611 -1.4156 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5764 0.3265 -0.5303 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1272 0.5003 0.1951 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2037 -0.8521 0.3870 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1798 1.1450 -0.6553 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3465 -1.2279 -1.1241 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7663 0.9210 0.2226 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7428 -0.0277 1.5905 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4628 -3.1669 -0.0125 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4683 2.4170 1.1295 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4931 -0.0776 1.1079 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6312 0.4705 1.9293 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2203 1.5580 -2.7773 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0435 0.0068 -2.8763 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5392 2.1989 -0.7911 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5860 1.7706 -2.1391 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8762 -0.0848 0.2060 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9179 -0.5134 -1.1478 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4935 1.3211 -0.4929 H 1 0 0 0 0 0 0 0 0 0 0 0
-3.4217 1.7427 0.8606 H 1 0 0 0 0 0 0 0 0 0 0 0
4.5737 0.1063 2.2698 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3208 -3.3650 1.0544 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4614 -3.4934 -0.3189 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7181 -3.7327 -0.5780 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7501 2.8163 0.1521 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6013 2.9475 1.5309 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3093 2.5068 1.8217 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3734 0.9259 1.2689 H 1 0 0 0 0 0 0 0 0 0 0 0
-6.1082 -0.3405 2.4868 H 1 0 0 0 0 0 0 0 0 0 0 0
-5.2493 1.2113 2.6359 H 1 0 0 0 0 0 0 0 0 0 0 0
1 13 2 0 0 0 0
2 14 2 0 0 0 0
3 19 2 0 0 0 0
4 8 1 0 0 0 0
4 13 1 0 0 0 0
4 14 1 0 0 0 0
5 12 1 0 0 0 0
5 14 1 0 0 0 0
5 17 1 0 0 0 0
6 11 1 0 0 0 0
6 16 1 0 0 0 0
6 18 1 0 0 0 0
7 12 1 0 0 0 0
7 16 2 0 0 0 0
8 9 1 0 0 0 0
8 21 1 0 0 0 0
8 22 1 0 0 0 0
9 10 1 0 0 0 0
9 23 1 0 0 0 0
9 24 1 0 0 0 0
10 15 1 0 0 0 0
10 25 1 0 0 0 0
10 26 1 0 0 0 0
11 12 2 0 0 0 0
11 13 1 0 0 0 0
15 19 1 0 0 0 0
15 27 1 0 0 0 0
15 28 1 0 0 0 0
16 29 1 0 0 0 0
17 30 1 0 0 0 0
17 31 1 0 0 0 0
17 32 1 0 0 0 0
18 33 1 0 0 0 0
18 34 1 0 0 0 0
18 35 1 0 0 0 0
19 20 1 0 0 0 0
20 36 1 0 0 0 0
20 37 1 0 0 0 0
20 38 1 0 0 0 0
M ISO 5 27 2 28 2 36 2 37 2 38 2
4. International Nomenclature & Identifiers
4.1 IUPAC Name
3,7-dimethyl-1-(4,4,6,6,6-pentadeuterio-5-oxohexyl)purine-2,6-dione
4.2 InChI
InChI=1S/C13H18N4O3/c1-9(18)6-4-5-7-17-12(19)10-11(14-8-15(10)2)16(3)13(17)20/h8H,4-7H2,1-3H3/i1D3,6D2
4.3 InChIKey
BYPFEZZEUUWMEJ-YRYIGFSMSA-N
4.4 Canonical SMILES
CC(=O)CCCCN1C(=O)C2=C(N=CN2C)N(C1=O)C
4.5 Isomeric SMILES
[2H]C([2H])([2H])C(=O)C([2H])([2H])CCCN1C(=O)C2=C(N=CN2C)N(C1=O)C
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)
