447659 -OEChem-11061915403D 82 86 0 1 0 0 0 0 0999 V2000 -3.3103 -2.0007 2.2999 P 0 0 0 0 0 0 0 0 0 0 0 0 -2.6991 3.4014 1.1206 P 0 0 2 0 0 0 0 0 0 0 0 0 -3.8818 2.7268 -1.4878 P 0 0 1 0 0 0 0 0 0 0 0 0 1.3295 0.4901 1.5634 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1945 -1.8342 -2.5399 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5726 2.7494 3.2120 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5103 1.4232 4.4037 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8472 -2.6654 0.8958 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7585 -2.4981 -1.0289 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3105 0.1495 1.3687 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6290 2.5314 1.9664 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0830 1.2623 -2.1463 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8984 -0.6291 -1.2429 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0120 2.4554 -0.1523 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9140 -1.6300 3.0267 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8444 -3.2710 3.1463 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8118 4.5923 0.4792 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2872 -0.8687 2.1715 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2292 2.1232 -3.0434 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8317 3.4694 -2.4694 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9142 3.8530 1.8768 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1530 3.4893 -1.2501 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3130 1.1851 0.4673 N 0 0 3 0 0 0 0 0 0 0 0 0 -0.4157 -2.5733 -1.1544 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7126 -1.9181 -1.2586 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1377 -4.7186 -0.0494 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1167 3.2115 -3.8080 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2126 -5.1724 0.4266 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9594 -3.6429 -0.1533 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6497 1.0361 1.7377 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4672 2.3884 2.4082 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2114 2.1715 3.2257 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3818 1.2871 2.3060 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6045 -1.8164 -0.2075 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8739 -1.3834 -0.9140 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8662 -2.5364 -1.3257 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3633 -1.0155 -2.3036 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7858 1.1014 0.4448 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2792 0.7222 -0.9640 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4596 2.0744 1.3102 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6454 1.6528 -0.6554 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7015 1.6460 -2.0493 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9562 0.4469 -2.4182 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2374 1.8996 -1.8319 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3160 -3.5715 -0.5766 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4674 -1.6032 -1.5485 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4216 2.4069 -2.9343 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6327 -3.1458 -0.6507 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5991 -3.9955 -0.1222 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8877 -5.4566 0.4288 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1855 0.3415 2.3938 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3042 3.1873 1.6753 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7250 3.1022 3.5315 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2544 0.6008 2.8748 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0367 -0.9375 0.1242 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4136 -0.5853 -0.3997 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2001 -3.5753 -1.4383 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1055 -1.2537 -3.0740 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1873 2.0841 0.7219 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3747 0.7449 -0.9931 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0975 2.9223 0.9039 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7445 1.4296 0.4719 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5870 1.8201 -0.5124 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2371 2.6024 -2.0175 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8612 1.1914 -3.0343 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6002 0.6617 -3.4316 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1285 0.6792 -1.7397 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3334 3.5618 3.6897 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6731 1.2798 4.8772 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5413 -2.1976 -1.5217 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2803 0.1828 1.3052 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1539 -0.6886 -2.0331 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2537 -0.8590 -2.1183 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6492 3.6155 -4.6131 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0941 3.4586 -3.6961 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9367 -1.1390 3.8756 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2714 -3.1162 4.0156 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6143 -6.4062 0.8762 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0777 4.3767 -0.1339 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6508 4.4240 -2.3345 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6428 -4.2766 0.2381 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2500 -2.7639 -0.5598 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 1 18 2 0 0 0 0 2 11 1 0 0 0 0 2 14 1 0 0 0 0 2 17 1 0 0 0 0 2 21 2 0 0 0 0 3 12 1 0 0 0 0 3 14 1 0 0 0 0 3 20 1 0 0 0 0 3 22 2 0 0 0 0 4 30 1 0 0 0 0 4 33 1 0 0 0 0 5 36 1 0 0 0 0 5 37 1 0 0 0 0 6 31 1 0 0 0 0 6 68 1 0 0 0 0 7 32 1 0 0 0 0 7 69 1 0 0 0 0 8 34 1 0 0 0 0 9 35 1 0 0 0 0 9 70 1 0 0 0 0 10 38 1 0 0 0 0 10 71 1 0 0 0 0 11 40 1 0 0 0 0 12 43 1 0 0 0 0 13 39 1 0 0 0 0 13 73 1 0 0 0 0 15 76 1 0 0 0 0 16 77 1 0 0 0 0 17 79 1 0 0 0 0 19 47 2 0 0 0 0 20 80 1 0 0 0 0 23 30 1 0 0 0 0 23 38 1 0 0 0 0 23 41 1 0 0 0 0 24 36 1 0 0 0 0 24 45 1 0 0 0 0 24 46 1 0 0 0 0 25 46 2 0 0 0 0 25 48 1 0 0 0 0 26 45 2 0 0 0 0 26 50 1 0 0 0 0 27 47 1 0 0 0 0 27 74 1 0 0 0 0 27 75 1 0 0 0 0 28 49 1 0 0 0 0 28 50 2 0 0 0 0 29 49 1 0 0 0 0 29 81 1 0 0 0 0 29 82 1 0 0 0 0 30 31 1 0 0 0 0 30 51 1 0 0 0 0 31 32 1 0 0 0 0 31 52 1 0 0 0 0 32 33 1 0 0 0 0 32 53 1 0 0 0 0 33 40 1 0 0 0 0 33 54 1 0 0 0 0 34 35 1 0 0 0 0 34 36 1 0 0 0 0 34 55 1 0 0 0 0 35 37 1 0 0 0 0 35 56 1 0 0 0 0 36 57 1 0 0 0 0 37 43 1 0 0 0 0 37 58 1 0 0 0 0 38 39 1 0 0 0 0 38 59 1 0 0 0 0 39 42 1 0 0 0 0 39 60 1 0 0 0 0 40 61 1 0 0 0 0 40 62 1 0 0 0 0 41 44 2 0 0 0 0 41 63 1 0 0 0 0 42 44 1 0 0 0 0 42 64 1 0 0 0 0 42 65 1 0 0 0 0 43 66 1 0 0 0 0 43 67 1 0 0 0 0 44 47 1 0 0 0 0 45 48 1 0 0 0 0 46 72 1 0 0 0 0 48 49 2 0 0 0 0 50 78 1 0 0 0 0 M END > DB02319 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/LRAVAOPKUBJONV-IVCJQJMGSA-N/SDF?record_type=3d > [H]N([H])C(=O)C1=CN([C@@H]2O[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]3O[C@H]([C@H](OP(O)(O)=O)[C@@H]3O)N3C=NC4=C(N=CN=C34)N([H])[H])[C@@H](O)[C@H]2O)[C@@H](O)[C@@H](O)C1 > InChI=1S/C21H32N7O19P3/c22-16-11-18(25-5-24-16)28(6-26-11)21-15(46-48(35,36)37)13(31)10(45-21)4-43-50(40,41)47-49(38,39)42-3-9-12(30)14(32)20(44-9)27-2-7(17(23)33)1-8(29)19(27)34/h2,5-6,8-10,12-15,19-21,29-32,34H,1,3-4H2,(H2,23,33)(H,38,39)(H,40,41)(H2,22,24,25)(H2,35,36,37)/t8-,9+,10+,12+,13+,14+,15+,19-,20+,21+/m0/s1 > LRAVAOPKUBJONV-IVCJQJMGSA-N > C21H32N7O19P3 > 779.4356 > 779.096581413 > 20 > 82 > 65.92883420099531 > 0 > 11 > 0 > 0 > {[(2R,3R,4R,5R)-2-(6-amino-9H-purin-9-yl)-5-[({[({[(2R,3S,4R,5R)-5-[(2S,3S)-5-carbamoyl-2,3-dihydroxy-1,2,3,4-tetrahydropyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)methyl]-4-hydroxyoxolan-3-yl]oxy}phosphonic acid > -1.42 > -8.039845149898255 > -2.17 > 1 > 5 > -4 > 0.902283629211555 > 0.6629260687767233 > 4.866344486445443 > 404.6099999999999 > 156.1709 > 13 > 0 > 5.26e+00 g/l > 3-carbamoyl-1-[(2R,3R,4S,5R)-5-[({[(2R,3S,4R,5R)-3,4-dihydroxy-5-{imidazo[2,1-f]purin-3-yl}oxolan-2-yl]methoxy(hydroxy)phosphoryl phosphonato}oxy)methyl]-3,4-dihydroxyoxolan-2-yl]-1lambda5-pyridin-1-ylium > 0 $$$$