5288989 -OEChem-01132008593D 76 80 0 1 0 0 0 0 0999 V2000 6.1789 0.6401 0.1057 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.4022 3.4159 -1.0277 P 0 0 0 0 0 0 0 0 0 0 0 0 -2.4944 0.1994 3.5053 P 0 0 1 0 0 0 0 0 0 0 0 0 -3.7869 -2.0272 2.0442 P 0 0 1 0 0 0 0 0 0 0 0 0 2.3289 0.0945 2.6683 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3420 -1.2444 -2.2021 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1031 2.4974 0.1094 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3025 3.1433 2.6248 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1574 0.9896 3.0504 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8927 -3.4096 -3.7782 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2223 -1.2767 -3.9848 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7789 -2.1741 0.4151 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9364 -0.6413 2.1962 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9905 2.3546 -2.1764 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6530 4.2051 -1.6815 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2880 4.2919 -0.5343 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9598 -0.9451 4.5161 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5760 1.0706 4.0756 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2018 -1.7764 2.5192 O 0 5 0 0 0 0 0 0 0 0 0 0 -2.9689 -3.1601 2.6252 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7267 2.3820 0.9859 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6127 -0.5695 0.7863 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2363 0.8246 -2.8285 N 0 3 0 0 0 0 0 0 0 0 0 0 4.9238 -1.8347 -0.4983 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6974 -2.0466 1.0099 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0440 -4.1369 -0.2014 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0465 -4.5934 -1.4293 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3138 4.5118 0.2430 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3071 1.5647 0.8117 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4950 2.1966 1.9251 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1535 0.5648 1.5847 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2222 1.0091 2.8429 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5409 -2.7579 -2.5577 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0679 -1.3493 -2.8556 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8101 -2.5104 -1.7488 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3850 -0.6302 -3.0853 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0660 0.2754 2.4969 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5508 -2.4146 -0.2519 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9192 -1.7241 0.5596 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8097 -0.6833 0.1302 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7493 -2.4952 -0.2383 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4095 1.2819 -1.5809 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9331 1.6332 -3.8530 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2758 2.6365 -1.3117 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2716 -3.7449 -0.6199 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 2.9971 -3.6429 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9612 3.4996 -2.3570 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3437 -3.2761 0.5761 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4614 3.1425 0.0375 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6434 1.0419 0.1118 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5970 2.7133 1.5759 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0368 1.0313 2.0343 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2098 1.3121 3.8963 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7886 -3.3721 -2.0549 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5368 -0.9338 -1.9908 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5825 -3.2626 -1.9447 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7567 -0.7467 -4.1111 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0358 -0.7410 2.9032 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2128 0.1853 1.4157 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8625 -1.5969 -0.0179 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1229 -3.3526 0.1150 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7670 3.4974 3.3552 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2347 -4.2904 -3.5482 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5448 -1.8484 -3.8109 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6395 0.5599 -0.8086 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8058 1.1813 -4.8291 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5396 3.6583 -4.4665 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8356 4.5693 -2.2386 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4660 2.6661 -2.9445 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4775 4.9047 -2.3462 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3663 -3.6225 0.8942 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6133 -1.4745 5.0210 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9625 -4.3031 -1.7438 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6767 -5.4963 -1.6939 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4308 4.8904 1.1777 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0944 5.1961 -0.4695 H 0 0 0 0 0 0 0 0 0 0 0 0 1 40 1 0 0 0 0 2 7 1 0 0 0 0 2 14 1 0 0 0 0 2 15 1 0 0 0 0 2 16 2 0 0 0 0 3 9 1 0 0 0 0 3 13 1 0 0 0 0 3 17 1 0 0 0 0 3 18 2 0 0 0 0 4 12 1 0 0 0 0 4 13 1 0 0 0 0 4 19 1 0 0 0 0 4 20 2 0 0 0 0 5 31 1 0 0 0 0 5 32 1 0 0 0 0 6 35 1 0 0 0 0 6 36 1 0 0 0 0 7 29 1 0 0 0 0 8 30 1 0 0 0 0 8 62 1 0 0 0 0 9 37 1 0 0 0 0 10 33 1 0 0 0 0 10 63 1 0 0 0 0 11 34 1 0 0 0 0 11 64 1 0 0 0 0 12 38 1 0 0 0 0 14 69 1 0 0 0 0 15 70 1 0 0 0 0 17 72 1 0 0 0 0 21 49 2 0 0 0 0 22 31 1 0 0 0 0 22 39 1 0 0 0 0 22 40 1 0 0 0 0 23 36 1 0 0 0 0 23 42 1 0 0 0 0 23 43 2 0 0 0 0 24 40 2 0 0 0 0 24 41 1 0 0 0 0 25 39 2 0 0 0 0 25 48 1 0 0 0 0 26 45 1 0 0 0 0 26 48 2 0 0 0 0 27 45 1 0 0 0 0 27 73 1 0 0 0 0 27 74 1 0 0 0 0 28 49 1 0 0 0 0 28 75 1 0 0 0 0 28 76 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 29 50 1 0 0 0 0 30 32 1 0 0 0 0 30 51 1 0 0 0 0 31 52 1 0 0 0 0 32 37 1 0 0 0 0 32 53 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 33 54 1 0 0 0 0 34 36 1 0 0 0 0 34 55 1 0 0 0 0 35 38 1 0 0 0 0 35 56 1 0 0 0 0 36 57 1 0 0 0 0 37 58 1 0 0 0 0 37 59 1 0 0 0 0 38 60 1 0 0 0 0 38 61 1 0 0 0 0 39 41 1 0 0 0 0 41 45 2 0 0 0 0 42 44 2 0 0 0 0 42 65 1 0 0 0 0 43 46 1 0 0 0 0 43 66 1 0 0 0 0 44 47 1 0 0 0 0 44 49 1 0 0 0 0 46 47 2 0 0 0 0 46 67 1 0 0 0 0 47 68 1 0 0 0 0 48 71 1 0 0 0 0 M CHG 2 19 -1 23 1 M END > DB03962 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/MDKMTCCUJSRQGW-NAJQWHGHSA-N/SDF?record_type=3d > [H]N([H])C(=O)C1=C[N+](=CC=C1)[C@@H]1O[C@H](COP([O-])(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](OP(O)(O)=O)[C@@H]2O)N2C(Br)=NC3=C(N=CN=C23)N([H])[H])[C@@H](O)[C@H]1O > InChI=1S/C21H27BrN7O17P3/c22-21-27-11-16(23)25-7-26-18(11)29(21)20-15(45-47(34,35)36)13(31)10(44-20)6-42-49(39,40)46-48(37,38)41-5-9-12(30)14(32)19(43-9)28-3-1-2-8(4-28)17(24)33/h1-4,7,9-10,12-15,19-20,30-32H,5-6H2,(H7-,23,24,25,26,33,34,35,36,37,38,39,40)/t9-,10-,12-,13-,14-,15-,19-,20-/m1/s1 > MDKMTCCUJSRQGW-NAJQWHGHSA-N > C21H27BrN7O17P3 > 822.301 > 820.985964656 > 17 > 76 > -2.9739573621304367 > 63.906751685422535 > 0 > 8 > 0 > 0 > 1-[(2R,3R,4S,5R)-5-{[({[(2R,3R,4R,5R)-5-(6-amino-8-bromo-9H-purin-9-yl)-3-hydroxy-4-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl phosphonato)oxy]methyl}-3,4-dihydroxyoxolan-2-yl]-3-carbamoyl-1lambda5-pyridin-1-ylium > -0.40 > -9.233417456208924 > -2.31 > 1 > -3 > 5 > -3 > 0.9178407008135946 > 0.6501729057007714 > 3.9397760322786084 > 367.6199999999999 > 159.37289999999993 > 13 > 0 > 4.28e+00 g/l > 2-amino-9-[(2R,3R,4S,5R)-5-({[({[(2R,3S,4R,5R)-5-(2-amino-6-oxo-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy(hydroxy)phosphoryl]oxy}methyl)-3,4-dihydroxyoxolan-2-yl]-7-methyl-6-oxo-3H-9lambda5-purin-9-ylium > 0 $$$$