170119 -OEChem-11061915263D 73 78 0 1 0 0 0 0 0999 V2000 -4.4300 1.1262 1.7904 P 0 0 1 0 0 0 0 0 0 0 0 0 -4.5232 -1.8210 1.5283 P 0 0 1 0 0 0 0 0 0 0 0 0 0.3449 2.7102 1.9841 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3007 -3.1445 -1.0612 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9178 2.4008 -1.5509 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5226 4.3986 -0.4023 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0667 -4.4268 0.3615 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1433 -2.1782 -0.7186 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2150 2.1397 1.4504 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3508 -2.7096 0.8130 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8828 -0.3297 1.3465 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4406 1.0399 3.4058 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7508 1.5024 1.1836 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7896 -1.9031 0.7037 O 0 5 0 0 0 0 0 0 0 0 0 0 -4.5409 -2.1606 3.0027 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0024 2.2196 -3.6860 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1158 1.3399 1.1991 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3154 -1.4797 -2.5286 N 0 3 0 0 0 0 0 0 0 0 0 0 2.8448 -0.5613 2.1420 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0823 1.9956 -0.0788 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8226 0.4106 0.2212 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7746 -1.4465 1.4685 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5776 0.9862 -1.8404 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2890 2.1375 -0.3132 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8747 3.0664 -0.0290 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2066 2.4333 0.8634 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9849 2.9943 1.4908 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3783 -3.2039 0.6238 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7627 -2.1744 -0.4199 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1079 -3.4073 0.3476 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0761 -2.6175 -1.6050 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9192 1.8907 1.9664 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9944 -2.4565 1.1398 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3975 1.1696 0.7606 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8307 0.2759 2.0248 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8041 -0.0040 1.3612 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3684 -0.6803 -2.3102 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5302 -1.2890 -3.5504 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0954 -0.4004 1.0689 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6157 0.3910 -3.1567 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3321 -0.2336 -4.4293 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3019 1.5920 -0.3355 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7536 0.6130 -4.2264 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0523 -0.1644 0.0735 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7545 1.2640 -2.9288 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9985 -1.3049 0.8498 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0460 1.0959 -0.2978 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7817 2.8043 -0.5762 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8264 3.3216 0.6905 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3041 3.9550 1.9107 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6168 -2.8977 1.6462 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4732 -1.1728 -0.0903 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4259 -4.4418 0.5196 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4014 -3.4170 -2.1852 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5691 0.9076 1.6364 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9498 1.8730 3.0610 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7569 -1.4193 0.8901 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8526 -2.6040 2.2151 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2272 2.4121 -2.2342 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2728 4.9725 -0.1709 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8694 0.1576 2.5062 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7633 -5.0766 1.0183 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6250 -2.1418 0.1243 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9664 -0.9228 -1.4478 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3588 -1.9792 -3.6523 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0126 -0.0706 -5.2582 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9507 2.1814 -1.0033 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9072 1.4403 -4.9139 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8292 0.2650 -0.5434 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7825 -2.0339 0.9949 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1807 0.5748 3.8507 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3831 1.5775 -1.6607 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4480 0.2311 -1.1790 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 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 10 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 26 1 0 0 0 0 3 27 1 0 0 0 0 4 30 1 0 0 0 0 4 31 1 0 0 0 0 5 24 1 0 0 0 0 5 59 1 0 0 0 0 6 25 1 0 0 0 0 6 60 1 0 0 0 0 7 28 1 0 0 0 0 7 62 1 0 0 0 0 8 29 1 0 0 0 0 8 63 1 0 0 0 0 9 32 1 0 0 0 0 10 33 1 0 0 0 0 12 71 1 0 0 0 0 16 45 2 0 0 0 0 17 26 1 0 0 0 0 17 34 1 0 0 0 0 17 35 1 0 0 0 0 18 31 1 0 0 0 0 18 37 1 0 0 0 0 18 38 2 0 0 0 0 19 35 2 0 0 0 0 19 36 1 0 0 0 0 20 34 1 0 0 0 0 20 42 2 0 0 0 0 21 39 1 0 0 0 0 21 42 1 0 0 0 0 21 44 1 0 0 0 0 22 39 2 0 0 0 0 22 46 1 0 0 0 0 23 45 1 0 0 0 0 23 72 1 0 0 0 0 23 73 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 24 47 1 0 0 0 0 25 27 1 0 0 0 0 25 48 1 0 0 0 0 26 49 1 0 0 0 0 27 32 1 0 0 0 0 27 50 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 28 51 1 0 0 0 0 29 31 1 0 0 0 0 29 52 1 0 0 0 0 30 33 1 0 0 0 0 30 53 1 0 0 0 0 31 54 1 0 0 0 0 32 55 1 0 0 0 0 32 56 1 0 0 0 0 33 57 1 0 0 0 0 33 58 1 0 0 0 0 34 36 2 0 0 0 0 35 61 1 0 0 0 0 36 39 1 0 0 0 0 37 40 2 0 0 0 0 37 64 1 0 0 0 0 38 41 1 0 0 0 0 38 65 1 0 0 0 0 40 43 1 0 0 0 0 40 45 1 0 0 0 0 41 43 2 0 0 0 0 41 66 1 0 0 0 0 42 67 1 0 0 0 0 43 68 1 0 0 0 0 44 46 2 0 0 0 0 44 69 1 0 0 0 0 46 70 1 0 0 0 0 M CHG 2 14 -1 18 1 M END > DB02483 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/JCDBQDNBEQHDHK-BSLNIGMPSA-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](O)[C@@H]2O)N2C=NC3=C2N=CN2C=CN=C32)[C@@H](O)[C@H]1O > InChI=1S/C23H27N7O14P2/c24-19(35)11-2-1-4-28(6-11)22-17(33)15(31)12(42-22)7-40-45(36,37)44-46(38,39)41-8-13-16(32)18(34)23(43-13)30-10-26-14-20-25-3-5-29(20)9-27-21(14)30/h1-6,9-10,12-13,15-18,22-23,31-34H,7-8H2,(H3-,24,35,36,37,38,39)/t12-,13-,15-,16-,17-,18-,22-,23-/m1/s1 > JCDBQDNBEQHDHK-BSLNIGMPSA-N > C23H27N7O14P2 > 687.4465 > 687.109121631 > 14 > 73 > 59.74410464986276 > 0 > 6 > 0 > 0 > 3-carbamoyl-1-[(2R,3R,4S,5R)-5-{[({[(2R,3S,4R,5R)-3,4-dihydroxy-5-{3H-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 > -0.92 > -10.156615975543787 > -2.53 > 1 > 6 > -1 > 3.2548508663146194 > 1.860377055782565 > 4.678194148010979 > 299.47999999999996 > 147.27139999999994 > 11 > 0 > 2.17e+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 $$$$