3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
63 67 0 1 0 0 0 0 0999 V2000
-0.3526 -0.1237 -2.1240 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8301 3.6619 0.2206 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3814 0.3469 0.3380 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2371 0.2603 -0.6753 N 0 0 0 0 0 0 0 0 0 0 0 0
6.0618 -2.7925 1.4882 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5801 1.9107 0.7837 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3434 2.9198 0.5938 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1146 1.7702 -0.9613 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3855 -0.4783 -1.1310 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.1215 1.4675 0.0850 N 0 0 0 0 0 0 0 0 0 0 0 0
5.7335 -1.6945 0.5813 C 0 0 1 0 0 0 0 0 0 0 0 0
4.6361 -0.8156 1.1982 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9927 -0.8783 0.2748 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6462 0.3155 -0.6115 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5539 1.1721 0.0224 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1136 0.8634 0.1895 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0736 0.9731 -0.6243 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3107 1.9767 0.2751 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4932 -0.9076 -1.4883 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1580 0.7835 -1.3196 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9303 2.8501 -0.0241 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4192 1.6820 -1.6091 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6436 3.9700 1.5590 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1452 -2.1481 -0.7898 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3781 0.8311 -0.8278 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2420 -1.2466 -0.4353 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9676 0.6694 0.7630 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0791 -0.7020 0.5521 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8603 -3.1650 -0.2182 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3251 -2.6160 -0.6749 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9707 -1.5150 1.2732 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8030 1.3722 1.7850 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5131 -4.4017 0.4801 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2091 -3.4312 0.0381 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0330 -2.8804 1.0133 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3581 -2.1263 -0.3545 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7250 -1.4020 1.3585 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9456 -0.4526 2.1877 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7396 -1.5022 -0.2309 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4520 -0.5170 1.2043 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9231 1.6469 0.9395 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2848 1.9751 -0.6750 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5414 0.9233 -0.7833 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3075 -0.0462 -1.5905 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4212 -2.4206 2.3668 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8151 -3.3523 1.0906 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9428 -0.8099 -2.4280 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5523 -0.9058 -1.7679 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3040 1.2657 -2.6171 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8417 2.6857 -1.7362 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2108 4.6352 1.7070 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4900 4.5588 1.1923 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9021 3.5089 2.5172 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6907 -3.0718 -1.4328 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6253 -1.1106 2.0402 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5747 2.4438 1.8060 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8679 1.2702 1.5524 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6046 0.9771 2.7865 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5812 -5.2613 -0.1933 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1897 -4.5755 1.3223 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4915 -4.3552 0.8692 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2513 -4.4962 -0.1711 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7202 -3.5118 1.5681 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 2 0 0 0 0
2 21 2 0 0 0 0
3 12 1 0 0 0 0
3 15 1 0 0 0 0
3 16 1 0 0 0 0
4 16 1 0 0 0 0
4 17 1 0 0 0 0
4 19 1 0 0 0 0
5 11 1 0 0 0 0
5 45 1 0 0 0 0
5 46 1 0 0 0 0
6 16 2 0 0 0 0
6 18 1 0 0 0 0
7 18 1 0 0 0 0
7 21 1 0 0 0 0
7 23 1 0 0 0 0
8 20 1 0 0 0 0
8 21 1 0 0 0 0
8 22 1 0 0 0 0
9 25 2 0 0 0 0
9 26 1 0 0 0 0
10 25 1 0 0 0 0
10 27 2 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 36 1 0 0 0 0
12 37 1 0 0 0 0
12 38 1 0 0 0 0
13 14 1 0 0 0 0
13 39 1 0 0 0 0
13 40 1 0 0 0 0
14 15 1 0 0 0 0
14 43 1 0 0 0 0
14 44 1 0 0 0 0
15 41 1 0 0 0 0
15 42 1 0 0 0 0
17 18 2 0 0 0 0
17 20 1 0 0 0 0
19 24 1 0 0 0 0
19 47 1 0 0 0 0
19 48 1 0 0 0 0
22 25 1 0 0 0 0
22 49 1 0 0 0 0
22 50 1 0 0 0 0
23 51 1 0 0 0 0
23 52 1 0 0 0 0
23 53 1 0 0 0 0
24 29 3 0 0 0 0
26 28 1 0 0 0 0
26 30 2 0 0 0 0
27 28 1 0 0 0 0
27 32 1 0 0 0 0
28 31 2 0 0 0 0
29 33 1 0 0 0 0
30 34 1 0 0 0 0
30 54 1 0 0 0 0
31 35 1 0 0 0 0
31 55 1 0 0 0 0
32 56 1 0 0 0 0
32 57 1 0 0 0 0
32 58 1 0 0 0 0
33 59 1 0 0 0 0
33 60 1 0 0 0 0
33 61 1 0 0 0 0
34 35 2 0 0 0 0
34 62 1 0 0 0 0
35 63 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]purine-2,6-dione
4.2 InChI
InChI=1S/C25H28N8O2/c1-4-5-13-32-21-22(29-24(32)31-12-8-9-17(26)14-31)30(3)25(35)33(23(21)34)15-20-27-16(2)18-10-6-7-11-19(18)28-20/h6-7,10-11,17H,8-9,12-15,26H2,1-3H3/t17-/m1/s1
4.3 InChIKey
LTXREWYXXSTFRX-QGZVFWFLSA-N
4.4 Canonical SMILES
CC#CCN1C2=C(N=C1N3CCCC(C3)N)N(C(=O)N(C2=O)CC4=NC5=CC=CC=C5C(=N4)C)C
4.5 Isomeric SMILES
CC#CCN1C2=C(N=C1N3CCC[C@H](C3)N)N(C(=O)N(C2=O)CC4=NC5=CC=CC=C5C(=N4)C)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)
