3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
44 45 0 0 0 0 0 0 0999 V2000
0.5779 1.4362 -1.0822 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4608 -3.0429 -0.1482 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4590 0.5351 -0.8597 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0340 -0.8030 -0.6227 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3276 0.7730 -0.1083 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7063 -2.3083 0.2740 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9039 -1.2548 0.6170 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3381 -0.5959 -1.0741 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2098 -0.0036 -0.2170 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2614 -0.1524 0.0566 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5898 -1.2384 0.2333 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9006 0.3206 -0.6832 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7101 0.0383 -0.4094 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4654 2.1680 -0.4524 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3697 -2.1271 -0.1614 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3210 -0.0247 0.3982 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6303 0.4905 0.7242 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1403 3.0848 0.7249 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1499 -3.6086 0.7610 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2796 4.5488 0.3412 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0747 0.6938 0.2979 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0413 1.0706 1.3904 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3465 0.1586 -1.8698 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7183 -1.5231 -1.5184 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2357 -0.8940 0.8647 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8903 0.7865 0.4864 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0856 -0.9023 -0.8314 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7384 0.7777 -1.2195 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5022 2.3222 -0.7759 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8333 2.3814 -1.3195 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3204 0.3430 0.5869 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2692 1.4394 1.1368 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6211 -0.2592 1.5235 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8071 2.8660 1.5676 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1179 2.8998 1.0756 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3443 -4.3466 0.7327 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4946 -3.5019 1.7942 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9735 -3.9609 0.1324 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3012 4.7744 0.0193 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0436 5.1891 1.1969 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5968 4.8067 -0.4747 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0999 0.2618 2.1227 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7079 1.9930 1.8724 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0343 1.2370 0.9636 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 2 0 0 0 0
2 15 2 0 0 0 0
3 21 2 0 0 0 0
4 8 1 0 0 0 0
4 12 1 0 0 0 0
4 15 1 0 0 0 0
5 9 1 0 0 0 0
5 14 1 0 0 0 0
5 16 1 0 0 0 0
6 11 1 0 0 0 0
6 15 1 0 0 0 0
6 19 1 0 0 0 0
7 11 1 0 0 0 0
7 16 2 0 0 0 0
8 10 1 0 0 0 0
8 23 1 0 0 0 0
8 24 1 0 0 0 0
9 11 2 0 0 0 0
9 12 1 0 0 0 0
10 13 1 0 0 0 0
10 25 1 0 0 0 0
10 26 1 0 0 0 0
13 17 1 0 0 0 0
13 27 1 0 0 0 0
13 28 1 0 0 0 0
14 18 1 0 0 0 0
14 29 1 0 0 0 0
14 30 1 0 0 0 0
16 31 1 0 0 0 0
17 21 1 0 0 0 0
17 32 1 0 0 0 0
17 33 1 0 0 0 0
18 20 1 0 0 0 0
18 34 1 0 0 0 0
18 35 1 0 0 0 0
19 36 1 0 0 0 0
19 37 1 0 0 0 0
19 38 1 0 0 0 0
20 39 1 0 0 0 0
20 40 1 0 0 0 0
20 41 1 0 0 0 0
21 22 1 0 0 0 0
22 42 1 0 0 0 0
22 43 1 0 0 0 0
22 44 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
3-methyl-1-(5-oxohexyl)-7-propylpurine-2,6-dione
4.2 InChI
InChI=1S/C15H22N4O3/c1-4-8-18-10-16-13-12(18)14(21)19(15(22)17(13)3)9-6-5-7-11(2)20/h10H,4-9H2,1-3H3
4.3 InChIKey
RBQOQRRFDPXAGN-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCN1C=NC2=C1C(=O)N(C(=O)N2C)CCCCC(=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)
