163884 -OEChem-11101914273D 74 78 0 1 0 0 0 0 0999 V2000 -4.1696 1.3670 0.0929 P 0 0 1 0 0 0 0 0 0 0 0 0 -2.7357 3.4941 -1.3482 P 0 0 2 0 0 0 0 0 0 0 0 0 -4.4869 -3.8076 -0.1013 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2096 -5.0100 -0.8855 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9113 -0.2294 0.0359 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0652 1.3535 0.8321 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4398 3.8636 2.5224 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7478 3.7316 1.0938 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4374 3.6662 -0.3985 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2042 1.9757 -1.0523 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6503 1.5586 -0.5304 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9832 1.9860 1.4479 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1166 3.3994 -2.8397 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8120 4.5252 -1.1730 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1465 -0.8215 4.6641 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1039 -2.6743 0.4540 N 0 3 0 0 0 0 0 0 0 0 0 0 3.2274 0.7728 0.0459 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9185 -0.4836 -0.6828 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6344 0.4111 -1.7519 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0411 -0.8097 3.9765 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5441 -1.0814 -3.4552 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7367 -2.0271 -3.2963 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1083 -2.1165 -1.1894 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9411 -2.9873 -0.5605 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6382 -1.7122 -1.0568 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3017 -3.0443 0.0103 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0366 -3.9078 0.0048 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.0564 -0.9273 -1.1892 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3041 3.7057 1.1101 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5900 3.1416 0.5388 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3066 2.5850 0.8340 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4678 1.6720 0.9116 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2614 -2.0716 1.5937 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3760 -3.0061 0.1940 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3849 2.7249 -0.5148 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6908 -1.7690 2.5567 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3707 -2.7276 1.1204 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0198 -2.1023 2.3131 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8139 0.2323 -1.1384 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4973 0.3140 0.2763 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3053 -1.1159 3.7959 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8763 -0.5436 -1.5736 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7111 -1.2163 -2.7802 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5924 -0.2878 -2.9072 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2613 -2.6754 -2.1224 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4425 -3.4690 -1.4113 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5026 -0.8634 -0.3793 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2358 -1.4001 -2.0265 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3552 -2.4733 0.9438 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8229 -4.3204 0.9956 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0959 -1.2597 -1.2741 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8362 -0.2712 -2.0374 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4913 -4.4470 0.6311 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3832 -5.5226 -0.8755 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0321 4.6780 0.6897 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6099 3.2794 -0.5490 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4412 2.5079 1.6318 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8020 1.4761 1.9382 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3122 -1.8556 1.6888 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5927 -3.4896 -0.7507 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7731 1.7499 -0.8280 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3061 3.0591 -1.2955 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -2.9921 0.9181 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7996 -1.8830 3.0373 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5866 4.1842 2.8616 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5196 3.2737 0.7198 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0628 0.5932 1.1548 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0740 2.4419 -0.4817 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3366 -0.3470 4.8305 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7852 -1.0086 3.3200 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4526 2.7066 -3.0427 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6719 -0.2014 -3.4746 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5922 -2.5064 -4.1745 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6080 -2.1303 -2.7939 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 1 12 2 0 0 0 0 2 9 1 0 0 0 0 2 10 1 0 0 0 0 2 13 1 0 0 0 0 2 14 2 0 0 0 0 3 26 1 0 0 0 0 3 53 1 0 0 0 0 4 27 1 0 0 0 0 4 54 1 0 0 0 0 5 28 1 0 0 0 0 6 31 1 0 0 0 0 6 32 1 0 0 0 0 7 29 1 0 0 0 0 7 65 1 0 0 0 0 8 30 1 0 0 0 0 8 66 1 0 0 0 0 9 35 1 0 0 0 0 11 68 1 0 0 0 0 13 71 1 0 0 0 0 15 41 2 0 0 0 0 16 24 1 0 0 0 0 16 33 1 0 0 0 0 16 34 2 0 0 0 0 17 32 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 18 40 2 0 0 0 0 18 42 1 0 0 0 0 19 39 2 0 0 0 0 19 44 1 0 0 0 0 20 41 1 0 0 0 0 20 69 1 0 0 0 0 20 70 1 0 0 0 0 21 43 1 0 0 0 0 21 44 2 0 0 0 0 22 43 1 0 0 0 0 22 73 1 0 0 0 0 22 74 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 23 28 1 0 0 0 0 23 45 1 0 0 0 0 24 25 1 0 0 0 0 24 27 1 0 0 0 0 24 46 1 0 0 0 0 25 47 1 0 0 0 0 25 48 1 0 0 0 0 26 27 1 0 0 0 0 26 49 1 0 0 0 0 27 50 1 0 0 0 0 28 51 1 0 0 0 0 28 52 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 35 1 0 0 0 0 31 57 1 0 0 0 0 32 58 1 0 0 0 0 33 36 2 0 0 0 0 33 59 1 0 0 0 0 34 37 1 0 0 0 0 34 60 1 0 0 0 0 35 61 1 0 0 0 0 35 62 1 0 0 0 0 36 38 1 0 0 0 0 36 41 1 0 0 0 0 37 38 2 0 0 0 0 37 63 1 0 0 0 0 38 64 1 0 0 0 0 39 42 1 0 0 0 0 40 67 1 0 0 0 0 42 43 2 0 0 0 0 44 72 1 0 0 0 0 M CHG 1 16 1 M END > DB02498 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/DGPLSUKWXXSBCU-VGXGLJSLSA-O/SDF?record_type=3d > [H]N([H])C(=O)C1=C[N+](=CC=C1)[C@@H]1C[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=NC3=C(N=CN=C23)N([H])[H])[C@@H](O)[C@H]1O > InChI=1S/C22H29N7O13P2/c23-19-14-21(26-8-25-19)29(9-27-14)22-18(33)17(32)13(41-22)7-40-44(37,38)42-43(35,36)39-6-11-4-12(16(31)15(11)30)28-3-1-2-10(5-28)20(24)34/h1-3,5,8-9,11-13,15-18,22,30-33H,4,6-7H2,(H5-,23,24,25,26,34,35,36,37,38)/p+1/t11-,12-,13-,15-,16+,17-,18-,22-/m1/s1 > DGPLSUKWXXSBCU-VGXGLJSLSA-O > C22H30N7O13P2 > 662.4602 > 662.137682105 > 14 > 74 > 59.20480715928524 > 0 > 8 > 1 > 0 > 1-[(1R,2S,3R,4R)-4-[({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)methyl]-2,3-dihydroxycyclopentyl]-3-carbamoyl-1lambda5-pyridin-1-ylium > -1.78 > -9.996582545069398 > -2.58 > 1 > 5 > -1 > 2.2920634892214538 > 1.862182437648779 > 4.930934490956186 > 309.0299999999999 > 145.73499999999999 > 11 > 0 > 1.83e+00 g/l > [(2R,3R,4S,5S)-3,4-dihydroxy-5-{4-oxo-1H,5H-pyrrolo[3,2-d]pyrimidin-7-yl}pyrrolidin-2-yl]methoxyphosphonic acid > 0 $$$$