3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
48 52 0 0 0 0 0 0 0999 V2000
-2.7077 -4.2516 0.3509 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8495 -0.2796 0.0564 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4828 -0.0886 0.0331 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.7205 1.8026 -0.1099 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2618 0.9895 -0.0588 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3758 3.4155 -0.2476 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6889 2.2906 -0.1677 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2411 -0.9825 -0.4769 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1341 -2.2677 -0.8978 N 0 0 0 0 0 0 0 0 0 0 0 0
5.1787 -1.9228 0.0598 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0460 -1.4584 0.1382 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5309 -2.2796 -1.0569 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5237 -2.0915 1.4459 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1791 -3.7508 -0.8769 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1704 -3.5729 1.4858 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5995 1.0027 -0.0550 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8252 0.3869 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3668 2.1491 -0.1416 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8039 2.7485 -0.1796 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7249 3.3512 -0.2376 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2775 2.2256 -0.1572 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5778 1.2784 -0.0922 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9059 1.4943 0.5271 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3052 0.0449 -0.5678 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8054 0.4882 0.6090 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4952 -0.8010 0.1014 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2439 2.8567 1.0673 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3150 -2.7775 -0.5518 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9482 -1.4787 0.1367 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0957 -1.8979 -1.9878 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6198 -2.1971 -1.1556 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6121 -1.9955 1.5367 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0840 -1.5743 2.3065 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6120 -4.3399 -1.6917 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0940 -3.9063 -0.8971 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5963 -4.0335 2.3828 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0849 -3.7231 1.5207 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7410 3.3013 -1.1213 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7343 3.4407 0.6643 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7616 2.2230 -0.1350 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2466 4.2967 -0.3095 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0483 3.2365 -0.1092 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3982 -0.2364 -1.0858 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7801 0.6401 1.0613 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2505 3.6015 0.2644 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2340 2.8776 1.5363 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5194 3.1629 1.8297 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5531 -3.8111 -0.7541 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 15 1 0 0 0 0
2 17 2 0 0 0 0
3 11 1 0 0 0 0
3 16 1 0 0 0 0
3 17 1 0 0 0 0
4 17 1 0 0 0 0
4 18 1 0 0 0 0
4 19 1 0 0 0 0
5 16 2 0 0 0 0
5 21 1 0 0 0 0
6 20 1 0 0 0 0
6 21 2 0 0 0 0
7 21 1 0 0 0 0
7 22 1 0 0 0 0
7 42 1 0 0 0 0
8 9 1 0 0 0 0
8 24 1 0 0 0 0
8 26 1 0 0 0 0
9 28 2 0 0 0 0
10 26 2 0 0 0 0
10 28 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 29 1 0 0 0 0
12 14 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
13 15 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
16 18 1 0 0 0 0
18 20 2 0 0 0 0
19 38 1 0 0 0 0
19 39 1 0 0 0 0
19 40 1 0 0 0 0
20 41 1 0 0 0 0
22 23 1 0 0 0 0
22 24 2 0 0 0 0
23 25 2 0 0 0 0
23 27 1 0 0 0 0
24 43 1 0 0 0 0
25 26 1 0 0 0 0
25 44 1 0 0 0 0
27 45 1 0 0 0 0
27 46 1 0 0 0 0
27 47 1 0 0 0 0
28 48 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
7-methyl-2-[(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]-9-(oxan-4-yl)purin-8-one
4.2 InChI
InChI=1S/C18H20N8O2/c1-11-7-15-20-10-21-25(15)9-13(11)22-17-19-8-14-16(23-17)26(18(27)24(14)2)12-3-5-28-6-4-12/h7-10,12H,3-6H2,1-2H3,(H,19,22,23)
4.3 InChIKey
XISVSTPEXYIKJL-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC2=NC=NN2C=C1NC3=NC=C4C(=N3)N(C(=O)N4C)C5CCOCC5
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)
