3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
57 59 0 0 0 0 0 0 0999 V2000
-2.6953 -3.7777 2.0918 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2520 -2.7150 -2.3598 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6329 0.3244 0.1411 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5952 2.7670 0.1751 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7926 -1.9733 -0.0683 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9048 0.3609 0.0514 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3682 2.8670 0.1693 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7624 -0.8059 -0.0189 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3325 0.3497 0.0324 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.9660 3.2163 0.2038 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1589 1.4745 0.1059 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7757 1.5582 0.1040 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1154 -0.7337 -0.0092 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0732 0.3592 0.0388 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4833 3.5661 0.2104 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7156 2.8496 -1.0784 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7044 2.7222 1.4495 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0455 -3.2107 -0.1500 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2396 -2.0164 -0.0618 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1056 -0.8547 -0.0334 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5722 -3.6242 1.2331 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7739 -1.7470 -1.4582 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5753 -0.5409 0.0135 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2363 -0.4749 1.2401 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2780 -0.3161 -1.1703 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5997 -0.1839 1.2830 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6415 -0.0251 -1.1275 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3023 0.0410 0.0991 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2898 0.5434 -1.1065 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9308 4.3125 0.2588 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5439 4.6446 0.2660 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7066 3.3161 -1.0887 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1714 3.1963 -1.9638 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8589 1.7689 -1.1765 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1543 2.9834 2.3603 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6971 3.1807 1.5129 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8419 1.6361 1.4425 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1997 -3.1317 -0.8435 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6874 -4.0057 -0.5499 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6658 -1.3101 0.6606 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5786 -3.0104 0.2559 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7989 1.2498 0.0737 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8500 -1.5227 0.7992 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8784 -1.4072 -0.9540 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8995 -2.8841 1.6768 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0451 -4.5821 1.1786 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8658 -1.8221 -1.4637 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4930 -0.7542 -1.8219 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6995 -0.6464 2.1694 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7730 -0.3633 -2.1315 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1091 -0.1334 2.2414 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1257 0.1391 -2.0841 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3550 -4.0533 2.9599 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6239 -2.5179 -3.2364 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3409 0.7557 -0.8853 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8884 1.4215 -1.6239 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2701 -0.3536 -1.7346 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
1 53 1 0 0 0 0
2 22 1 0 0 0 0
2 54 1 0 0 0 0
3 28 1 0 0 0 0
3 29 1 0 0 0 0
4 10 1 0 0 0 0
4 11 1 0 0 0 0
4 15 1 0 0 0 0
5 13 1 0 0 0 0
5 18 1 0 0 0 0
5 19 1 0 0 0 0
6 11 2 0 0 0 0
6 13 1 0 0 0 0
7 12 1 0 0 0 0
7 15 2 0 0 0 0
8 13 2 0 0 0 0
8 14 1 0 0 0 0
9 14 1 0 0 0 0
9 20 1 0 0 0 0
9 42 1 0 0 0 0
10 16 1 0 0 0 0
10 17 1 0 0 0 0
10 30 1 0 0 0 0
11 12 1 0 0 0 0
12 14 2 0 0 0 0
15 31 1 0 0 0 0
16 32 1 0 0 0 0
16 33 1 0 0 0 0
16 34 1 0 0 0 0
17 35 1 0 0 0 0
17 36 1 0 0 0 0
17 37 1 0 0 0 0
18 21 1 0 0 0 0
18 38 1 0 0 0 0
18 39 1 0 0 0 0
19 22 1 0 0 0 0
19 40 1 0 0 0 0
19 41 1 0 0 0 0
20 23 1 0 0 0 0
20 43 1 0 0 0 0
20 44 1 0 0 0 0
21 45 1 0 0 0 0
21 46 1 0 0 0 0
22 47 1 0 0 0 0
22 48 1 0 0 0 0
23 24 2 0 0 0 0
23 25 1 0 0 0 0
24 26 1 0 0 0 0
24 49 1 0 0 0 0
25 27 2 0 0 0 0
25 50 1 0 0 0 0
26 28 2 0 0 0 0
26 51 1 0 0 0 0
27 28 1 0 0 0 0
27 52 1 0 0 0 0
29 55 1 0 0 0 0
29 56 1 0 0 0 0
29 57 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
2-[2-hydroxyethyl-[6-[(4-methoxyphenyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]ethanol
4.2 InChI
InChI=1S/C20H28N6O3/c1-14(2)26-13-22-17-18(21-12-15-4-6-16(29-3)7-5-15)23-20(24-19(17)26)25(8-10-27)9-11-28/h4-7,13-14,27-28H,8-12H2,1-3H3,(H,21,23,24)
4.3 InChIKey
NQVIIUBWMBHLOZ-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)N1C=NC2=C(N=C(N=C21)N(CCO)CCO)NCC3=CC=C(C=C3)OC
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)
