17754101 -OEChem-01012015553D 85 89 0 1 0 0 0 0 0999 V2000 0.9335 4.3987 -0.8795 P 0 0 1 0 0 0 0 0 0 0 0 0 1.9617 3.9220 1.8553 P 0 0 1 0 0 0 0 0 0 0 0 0 0.1890 0.2324 3.2997 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8257 0.1216 -3.3809 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8760 -3.0368 1.9759 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1714 -1.9375 4.0962 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1037 0.4243 -4.1717 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1750 -1.5177 -2.2720 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6117 2.5923 2.7414 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6148 3.2649 -1.9895 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1153 3.5771 0.5018 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4389 4.8833 -1.2216 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0722 5.5110 -0.8102 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3445 5.1390 2.5102 O 0 5 0 0 0 0 0 0 0 0 0 0 3.4372 3.8926 1.5209 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3371 -2.8743 1.4989 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7100 1.7110 -1.2415 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3892 -0.8791 1.8267 N 0 3 0 0 0 0 0 0 0 0 0 0 1.9769 -1.9509 -2.2353 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8498 -3.8457 -1.4495 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3858 -0.3367 -1.0906 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0338 -1.4465 0.3266 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1772 -3.8285 0.5071 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0849 -3.8464 -0.1582 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9520 -1.6282 2.0483 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0949 -1.1392 2.9151 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2466 -1.0307 2.7628 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6347 0.2636 3.2988 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4380 0.7139 -2.9424 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1174 -0.5818 -2.2239 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9500 1.2656 -3.2529 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1013 -1.0629 -2.9966 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0920 1.3290 2.3123 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4919 2.1638 -2.1497 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2852 -1.8713 1.7348 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9873 -1.5813 -1.3938 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4864 0.2445 1.1029 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9331 -3.3200 -2.2350 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3619 -1.7578 0.8671 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4879 -0.6017 0.1027 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5424 0.4128 0.2186 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5160 -2.7704 -0.9174 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6253 -0.4250 -0.8490 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5789 -2.6733 -0.0249 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3248 -2.8452 0.7779 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1513 -0.2852 -2.3058 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5234 0.7665 -0.4741 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4181 -0.3703 -0.2200 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1947 0.6937 0.8907 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0364 1.9207 1.1930 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0433 -1.2270 1.0333 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0686 -1.1824 2.4232 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5891 -1.6482 3.6026 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9424 0.5401 4.3136 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0851 1.3794 -2.3668 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1371 -0.3794 -1.1786 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9570 1.8064 -4.2062 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8242 -1.6029 -3.9107 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7036 1.1331 1.3088 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1853 1.3575 2.2703 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5696 1.6241 -1.2017 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4952 2.5170 -2.4100 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7194 -3.3555 1.6118 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8807 -1.5687 4.6499 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1216 -2.7437 2.3567 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2636 1.2716 -4.6213 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8763 -2.3226 -1.8160 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7231 1.0030 1.2158 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2149 -3.8760 -2.8220 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6140 1.3305 -0.3561 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3024 -1.2868 -0.8414 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4943 0.5775 -2.4521 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0075 -0.1555 -2.9781 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6240 -1.1868 -2.6292 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8064 0.5956 0.0848 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4261 0.5971 1.6631 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8281 -0.1993 0.9113 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8038 5.6636 -0.7525 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9477 -3.7319 1.1543 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8390 -4.7450 0.2468 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2692 -3.8346 -0.7623 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7273 -4.6241 -0.2670 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8330 2.0439 0.4518 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4997 1.8313 2.1804 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4248 2.8290 1.1826 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 1 13 2 0 0 0 0 2 9 1 0 0 0 0 2 11 1 0 0 0 0 2 14 1 0 0 0 0 2 15 2 0 0 0 0 3 27 1 0 0 0 0 3 28 1 0 0 0 0 4 31 1 0 0 0 0 4 32 1 0 0 0 0 5 25 1 0 0 0 0 5 63 1 0 0 0 0 6 26 1 0 0 0 0 6 64 1 0 0 0 0 7 29 1 0 0 0 0 7 66 1 0 0 0 0 8 30 1 0 0 0 0 8 67 1 0 0 0 0 9 33 1 0 0 0 0 10 34 1 0 0 0 0 12 78 1 0 0 0 0 16 45 2 0 0 0 0 17 47 2 0 0 0 0 18 27 1 0 0 0 0 18 35 2 0 0 0 0 18 37 1 0 0 0 0 19 32 1 0 0 0 0 19 36 1 0 0 0 0 19 38 1 0 0 0 0 20 38 2 0 0 0 0 20 42 1 0 0 0 0 21 36 2 0 0 0 0 21 48 1 0 0 0 0 22 44 1 0 0 0 0 22 48 2 0 0 0 0 23 44 1 0 0 0 0 23 79 1 0 0 0 0 23 80 1 0 0 0 0 24 45 1 0 0 0 0 24 81 1 0 0 0 0 24 82 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 25 51 1 0 0 0 0 26 28 1 0 0 0 0 26 52 1 0 0 0 0 27 53 1 0 0 0 0 28 33 1 0 0 0 0 28 54 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 29 55 1 0 0 0 0 30 32 1 0 0 0 0 30 56 1 0 0 0 0 31 34 1 0 0 0 0 31 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 34 61 1 0 0 0 0 34 62 1 0 0 0 0 35 39 1 0 0 0 0 35 65 1 0 0 0 0 36 42 1 0 0 0 0 37 41 2 0 0 0 0 37 68 1 0 0 0 0 38 69 1 0 0 0 0 39 40 2 0 0 0 0 39 45 1 0 0 0 0 40 41 1 0 0 0 0 40 43 1 0 0 0 0 41 70 1 0 0 0 0 42 44 2 0 0 0 0 43 46 1 0 0 0 0 43 47 1 0 0 0 0 43 71 1 0 0 0 0 46 72 1 0 0 0 0 46 73 1 0 0 0 0 46 74 1 0 0 0 0 47 49 1 0 0 0 0 48 75 1 0 0 0 0 49 50 1 0 0 0 0 49 76 1 0 0 0 0 49 77 1 0 0 0 0 50 83 1 0 0 0 0 50 84 1 0 0 0 0 50 85 1 0 0 0 0 M CHG 2 14 -1 18 1 M END > DB04421 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/BZJFKYRGSZWSLT-YLIVDTKOSA-N/SDF?record_type=3d > CCC(=O)[C@@H](C)C1=C(C=[N+](C=C1)[C@@H]1O[C@H](COP(O)(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=NC3=C(N)N=CN=C23)[C@@H](O)[C@H]1O)C(N)=O > InChI=1S/C26H35N7O15P2/c1-3-14(34)11(2)12-4-5-32(6-13(12)23(28)39)25-20(37)18(35)15(46-25)7-44-49(40,41)48-50(42,43)45-8-16-19(36)21(38)26(47-16)33-10-31-17-22(27)29-9-30-24(17)33/h4-6,9-11,15-16,18-21,25-26,35-38H,3,7-8H2,1-2H3,(H5-,27,28,29,30,39,40,41,42,43)/t11-,15+,16+,18+,19+,20+,21+,25+,26+/m0/s1 > BZJFKYRGSZWSLT-YLIVDTKOSA-N > C26H35N7O15P2 > 747.5415 > 747.166636509 > 16 > 85 > -0.9917325554402372 > 66.7217246979679 > 0 > 7 > 0 > 0 > 1-[(2R,3R,4S,5R)-5-({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphonato}oxy)(hydroxy)phosphoryl]oxy}methyl)-3,4-dihydroxyoxolan-2-yl]-3-carbamoyl-4-[(2S)-3-oxopentan-2-yl]-1lambda5-pyridin-1-ylium > -0.51 > -8.75084136170088 > -2.66 > 1 > -1 > 5 > -1 > 2.2830185411597332 > 1.8542391602668498 > 4.930731095047049 > 338.1599999999999 > 164.9353 > 14 > 0 > 1.75e+00 g/l > 2-amino-3H,5H-pyrrolo[3,2-d]pyrimidin-4-one > 0 $$$$