3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
38 39 0 0 0 0 0 0 0999 V2000
0.6376 2.0245 0.7478 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2415 -2.6413 0.4498 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1933 0.2065 0.8634 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4151 -0.3104 0.6066 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2770 -1.6738 -0.1287 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4440 1.6279 -0.2084 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2978 -0.3787 -0.6724 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9675 -0.2387 1.0673 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9568 -0.0875 -0.0843 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4086 0.0170 0.3991 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4496 0.7242 0.0339 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1123 0.9216 0.4909 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9983 -0.4948 -0.2575 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9320 -1.6246 0.3161 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3973 0.1600 -0.7575 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5367 0.9159 -0.6315 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9053 -2.9489 -0.4515 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3845 3.0619 -0.0566 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8478 0.2622 -0.3157 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8604 0.4769 -1.4107 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2075 -1.1399 1.6433 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0741 0.6092 1.7544 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7052 0.8053 -0.6703 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8603 -0.9421 -0.7656 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5086 0.8765 1.0737 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6619 -0.8735 0.9879 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3136 -0.7056 -1.4243 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1594 1.0624 -1.3320 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4728 1.3897 -0.8943 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2171 -3.7848 -0.3021 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7771 -3.0896 0.1949 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2210 -2.9346 -1.4992 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3477 3.4988 -0.3322 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6022 3.4475 -0.7150 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1609 3.2903 0.9884 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6720 1.4351 -1.9009 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7941 -0.3379 -2.1360 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8677 0.4868 -0.9852 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 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 12 1 0 0 0 0
4 14 1 0 0 0 0
5 13 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 13 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 1 0 0 0 0
11 13 2 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
4. International Nomenclature & Identifiers
4.1 IUPAC Name
3,7-dimethyl-1-(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
4.3 InChIKey
BYPFEZZEUUWMEJ-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=O)CCCCN1C(=O)C2=C(N=CN2C)N(C1=O)C
4.5 Isomeric SMILES
-
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)
