3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
52 54 0 0 0 0 0 0 0999 V2000
3.7818 -2.6976 -0.5509 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0280 1.2750 0.5364 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8469 -1.3922 1.1381 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3281 0.4384 -0.3372 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7013 1.2888 0.5616 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2664 -1.1421 -0.0955 N 0 0 0 0 0 0 0 0 0 0 0 0
4.9284 -0.7201 -0.0088 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2574 1.0054 0.5031 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5757 -0.7659 -0.0024 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5416 0.5516 0.3653 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7705 -1.5148 -0.2208 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9626 0.6685 0.3775 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5111 -0.0417 0.2180 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6134 2.6912 0.9498 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2170 -1.3771 -0.2020 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7834 -2.4574 -0.4565 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5709 3.6004 -0.2609 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8927 -0.1583 0.1996 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6961 -1.2490 -1.6333 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7400 0.8460 -0.1420 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2094 0.7356 -0.1918 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8361 -0.2851 0.5036 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9330 1.6551 -0.9328 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2263 -0.3892 0.4568 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9699 0.5288 -0.2849 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3232 1.5508 -0.9798 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0151 -2.2887 1.8720 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8850 -0.3565 -1.3823 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7317 2.8459 1.5821 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4897 2.9453 1.5570 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9609 -0.9411 0.4737 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1315 -2.4380 0.0588 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1633 -2.3780 -0.9956 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4913 -2.9436 -1.1291 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6614 -3.0398 0.4598 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4622 3.4713 -0.8840 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6959 3.3886 -0.8843 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5213 4.6483 0.0506 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2997 -1.1330 0.4478 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9847 -1.7031 -2.3310 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8157 -0.1985 -1.9181 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6620 -1.7481 -1.7586 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3296 1.8142 -0.4230 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2407 -0.9628 1.0997 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4435 2.4562 -1.4802 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8962 2.2698 -1.5591 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3394 -2.8458 1.2140 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6747 -3.0254 2.3427 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4852 -1.7768 2.6826 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5454 -1.3939 -1.3005 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6134 0.0521 -2.3608 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9740 -0.3364 -1.2850 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 2 0 0 0 0
2 12 2 0 0 0 0
3 24 1 0 0 0 0
3 27 1 0 0 0 0
4 25 1 0 0 0 0
4 28 1 0 0 0 0
5 10 1 0 0 0 0
5 12 1 0 0 0 0
5 14 1 0 0 0 0
6 9 1 0 0 0 0
6 13 1 0 0 0 0
6 16 1 0 0 0 0
7 11 1 0 0 0 0
7 12 1 0 0 0 0
7 15 1 0 0 0 0
8 10 1 0 0 0 0
8 13 2 0 0 0 0
9 10 2 0 0 0 0
9 11 1 0 0 0 0
13 18 1 0 0 0 0
14 17 1 0 0 0 0
14 29 1 0 0 0 0
14 30 1 0 0 0 0
15 19 1 0 0 0 0
15 31 1 0 0 0 0
15 32 1 0 0 0 0
16 33 1 0 0 0 0
16 34 1 0 0 0 0
16 35 1 0 0 0 0
17 36 1 0 0 0 0
17 37 1 0 0 0 0
17 38 1 0 0 0 0
18 20 2 0 0 0 0
18 39 1 0 0 0 0
19 40 1 0 0 0 0
19 41 1 0 0 0 0
19 42 1 0 0 0 0
20 21 1 0 0 0 0
20 43 1 0 0 0 0
21 22 2 0 0 0 0
21 23 1 0 0 0 0
22 24 1 0 0 0 0
22 44 1 0 0 0 0
23 26 2 0 0 0 0
23 45 1 0 0 0 0
24 25 2 0 0 0 0
25 26 1 0 0 0 0
26 46 1 0 0 0 0
27 47 1 0 0 0 0
27 48 1 0 0 0 0
27 49 1 0 0 0 0
28 50 1 0 0 0 0
28 51 1 0 0 0 0
28 52 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
8-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione
4.2 InChI
InChI=1S/C20H24N4O4/c1-6-23-18-17(19(25)24(7-2)20(23)26)22(3)16(21-18)11-9-13-8-10-14(27-4)15(12-13)28-5/h8-12H,6-7H2,1-5H3/b11-9+
4.3 InChIKey
IQVRBWUUXZMOPW-PKNBQFBNSA-N
4.4 Canonical SMILES
CCN1C2=C(C(=O)N(C1=O)CC)N(C(=N2)C=CC3=CC(=C(C=C3)OC)OC)C
4.5 Isomeric SMILES
CCN1C2=C(C(=O)N(C1=O)CC)N(C(=N2)/C=C/C3=CC(=C(C=C3)OC)OC)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)
