9875516 -OEChem-10051720453D 75 78 0 1 0 0 0 0 0999 V2000 6.1188 0.5145 -0.2123 P 0 0 1 0 0 0 0 0 0 0 0 0 0.4548 -2.8535 0.8420 P 0 0 2 0 0 0 0 0 0 0 0 0 4.2605 -1.4901 0.8697 P 0 0 1 0 0 0 0 0 0 0 0 0 2.6623 -2.9721 -1.0994 P 0 0 1 0 0 0 0 0 0 0 0 0 2.0244 3.2191 -1.2276 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5701 0.3195 1.4255 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3558 4.2518 1.5676 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3841 2.3889 1.8512 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9458 0.7687 4.4304 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0902 1.7323 0.0635 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6379 -1.6772 1.0421 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9799 2.7093 -0.4561 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1519 -0.7787 -0.2733 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4119 1.5841 0.7584 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2693 -2.4304 -0.4883 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5503 0.7122 -1.7586 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2612 0.3930 0.7533 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4117 -4.1302 0.3556 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0421 -0.6449 -3.6168 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3252 -3.1145 2.0371 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6955 -2.8121 0.1325 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3612 -2.0841 1.8938 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4473 -4.5715 -1.1903 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2101 -0.6236 1.4994 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1007 -2.3180 -2.3764 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0618 1.9513 -1.3020 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6854 0.0838 0.4534 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0088 1.0384 -2.0296 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.5332 0.2647 -1.0844 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.6525 -1.0915 -2.9698 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6116 2.9460 1.0510 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3090 2.2173 0.7971 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1708 3.0997 -0.3568 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8404 2.8521 -0.5008 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0566 -0.4059 3.6297 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9948 -0.3913 2.5388 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3499 -0.3697 2.8488 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9803 0.4735 1.6393 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9904 1.9003 -0.8134 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6187 -1.7872 2.0592 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3494 1.9587 -1.2038 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6956 1.0730 -2.1732 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1486 -0.9181 -0.3382 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9076 0.6915 0.0745 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0536 0.2015 -2.9541 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4215 0.1449 -2.9117 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7352 -1.3434 -1.4554 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0146 -0.6819 -1.8218 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2619 2.4298 1.7622 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4916 1.1453 0.6715 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7683 4.0134 -0.4527 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2633 3.7651 -0.3104 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9900 -1.2688 4.2989 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0943 0.1540 2.8396 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1895 0.0650 3.4002 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6308 -1.3869 2.5503 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1631 1.5343 1.8478 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3452 2.0625 -1.8369 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3934 0.9858 -0.8166 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4694 -2.3477 1.6649 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2060 -2.3605 2.8969 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2152 4.6915 1.6851 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4674 2.0257 1.5545 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7741 1.0993 -2.2228 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0831 0.7347 4.8778 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2133 -1.3694 -0.0502 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0235 1.0359 -1.9832 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5816 -0.4689 -3.6211 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3209 -2.1219 -2.0818 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2334 0.1204 -2.1399 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0278 -5.0048 0.2931 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2750 -1.8228 -3.5632 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5276 -0.6675 -3.2585 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0569 -2.5025 2.7272 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1427 -5.1211 -1.6105 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 13 1 0 0 0 0 1 16 1 0 0 0 0 1 17 2 0 0 0 0 2 11 1 0 0 0 0 2 15 1 0 0 0 0 2 18 1 0 0 0 0 2 20 2 0 0 0 0 3 13 1 0 0 0 0 3 21 1 0 0 0 0 3 22 1 0 0 0 0 3 24 2 0 0 0 0 4 15 1 0 0 0 0 4 21 1 0 0 0 0 4 23 1 0 0 0 0 4 25 2 0 0 0 0 5 33 1 0 0 0 0 5 34 1 0 0 0 0 6 36 1 0 0 0 0 6 38 1 0 0 0 0 7 31 1 0 0 0 0 7 62 1 0 0 0 0 8 32 1 0 0 0 0 8 63 1 0 0 0 0 9 35 1 0 0 0 0 9 65 1 0 0 0 0 10 39 1 0 0 0 0 11 40 1 0 0 0 0 12 41 2 0 0 0 0 14 44 2 0 0 0 0 16 70 1 0 0 0 0 18 71 1 0 0 0 0 19 46 2 0 0 0 0 22 74 1 0 0 0 0 23 75 1 0 0 0 0 26 34 1 0 0 0 0 26 41 1 0 0 0 0 26 42 1 0 0 0 0 27 38 1 0 0 0 0 27 43 1 0 0 0 0 27 44 1 0 0 0 0 28 41 1 0 0 0 0 28 46 1 0 0 0 0 28 67 1 0 0 0 0 29 44 1 0 0 0 0 29 48 2 0 0 0 0 30 48 1 0 0 0 0 30 72 1 0 0 0 0 30 73 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 31 49 1 0 0 0 0 32 34 1 0 0 0 0 32 50 1 0 0 0 0 33 39 1 0 0 0 0 33 51 1 0 0 0 0 34 52 1 0 0 0 0 35 36 1 0 0 0 0 35 37 1 0 0 0 0 35 53 1 0 0 0 0 36 40 1 0 0 0 0 36 54 1 0 0 0 0 37 38 1 0 0 0 0 37 55 1 0 0 0 0 37 56 1 0 0 0 0 38 57 1 0 0 0 0 39 58 1 0 0 0 0 39 59 1 0 0 0 0 40 60 1 0 0 0 0 40 61 1 0 0 0 0 42 45 2 0 0 0 0 42 64 1 0 0 0 0 43 47 2 0 0 0 0 43 66 1 0 0 0 0 45 46 1 0 0 0 0 45 68 1 0 0 0 0 47 48 1 0 0 0 0 47 69 1 0 0 0 0 M END > DB04983 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/FPNPSEMJLALQSA-MIYUEGBISA-N/SDF?record_type=3d > [H]N([H])C1=NC(=O)N(C=C1)[C@H]1C[C@H](O)[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC(=O)N([H])C2=O)O1 > InChI=1S/C18H27N5O21P4/c19-11-1-3-22(17(28)20-11)13-5-8(24)9(40-13)6-38-45(30,31)42-47(34,35)44-48(36,37)43-46(32,33)39-7-10-14(26)15(27)16(41-10)23-4-2-12(25)21-18(23)29/h1-4,8-10,13-16,24,26-27H,5-7H2,(H,30,31)(H,32,33)(H,34,35)(H,36,37)(H2,19,20,28)(H,21,25,29)/t8-,9+,10+,13+,14+,15+,16+/m0/s1 > FPNPSEMJLALQSA-MIYUEGBISA-N > C18H27N5O21P4 > 773.323 > 773.014900901 > 18 > 75 > 60.3605892553329 > 0 > 9 > 0 > 0 > [({[(2R,3S,5R)-5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]({[({[(2R,3S,4R,5R)-5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)phosphinic acid > 0.19 > -5.363776546378288 > -1.54 > 1 > 4 > -4 > 1.744608776531281 > 0.7570216770709255 > 0.1270637883904987 > 382.59999999999997 > 145.31230000000002 > 14 > 0 > 2.23e+01 g/l > {[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(({[(2R,3S,4R,5R)-5-(2,4-dioxo-3H-pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy)phosphinic acid > 0 $$$$