16019963 -OEChem-03251822553D 69 72 0 1 0 0 0 0 0999 V2000 3.2801 2.6065 0.9523 P 0 0 1 0 0 0 0 0 0 0 0 0 -1.4401 3.5334 1.7234 P 0 0 0 0 0 0 0 0 0 0 0 0 2.7440 1.9901 -1.8759 P 0 0 2 0 0 0 0 0 0 0 0 0 -0.0464 2.2339 -2.8022 P 0 0 0 0 0 0 0 0 0 0 0 0 2.2449 -2.2187 1.9359 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3854 0.5103 -0.6644 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0125 -3.4748 -0.9410 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1994 -2.5924 1.3791 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3651 -2.1475 0.7030 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3389 0.2045 -0.2724 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6703 1.0815 1.3268 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4684 2.7570 0.7427 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3774 2.4787 -0.3815 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2080 3.0368 2.0848 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7626 2.3456 2.5866 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4257 4.2500 2.7863 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4473 3.5409 0.8174 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4772 4.4534 1.0315 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3305 1.4627 -2.4540 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5863 0.6303 -1.6429 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4265 3.0143 -2.7340 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9549 1.0930 -3.4984 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3713 3.1887 -4.0377 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6806 2.9376 -1.6388 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0352 -3.5213 0.2628 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4025 -1.6140 -0.2902 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1407 -1.4305 0.5936 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5525 -4.7450 -0.7274 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2053 -3.7208 -1.2813 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3774 -3.1703 0.8597 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3264 -2.5277 -0.1467 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2486 -1.7311 0.7545 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2925 -1.2290 1.8289 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6364 -0.8951 -0.4816 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.5218 -1.0141 0.7487 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.3025 0.2825 0.7058 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2566 1.2673 0.2034 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6519 0.1075 1.4807 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0595 -2.7135 0.1639 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4107 1.8689 1.3177 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0207 -3.4917 -0.4499 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3367 -2.9525 -0.7201 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6895 -4.7311 -0.2863 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3285 -0.9542 0.3373 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7657 -4.1111 1.2689 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7739 -1.8565 -0.8146 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8093 -0.9583 0.2233 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7900 -1.1550 2.8027 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1554 -1.2429 -1.3835 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9243 -1.0652 1.6672 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7606 0.5474 1.6630 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6908 2.0668 -0.4075 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9650 0.4105 2.2782 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0672 0.0418 0.5594 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8883 1.1043 1.8973 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0574 2.4294 2.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3834 -5.5589 -0.3368 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5264 0.0827 0.6231 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6663 -2.9897 -1.4728 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7469 -2.0441 1.9667 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9700 -2.0922 1.4622 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7862 1.0679 -0.2914 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8191 -4.6531 -1.4640 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9167 3.9722 2.1319 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0356 2.5651 3.2075 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0440 4.8677 3.4456 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9952 0.1853 -2.4155 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8855 1.3011 -3.7279 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2806 3.8382 -4.3773 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 1 17 2 0 0 0 0 2 12 1 0 0 0 0 2 15 1 0 0 0 0 2 16 1 0 0 0 0 2 18 2 0 0 0 0 3 13 1 0 0 0 0 3 19 1 0 0 0 0 3 20 1 0 0 0 0 3 21 2 0 0 0 0 4 19 1 0 0 0 0 4 22 1 0 0 0 0 4 23 1 0 0 0 0 4 24 2 0 0 0 0 5 30 1 0 0 0 0 5 33 1 0 0 0 0 6 34 1 0 0 0 0 6 37 1 0 0 0 0 7 31 1 0 0 0 0 7 59 1 0 0 0 0 8 32 1 0 0 0 0 8 60 1 0 0 0 0 9 35 1 0 0 0 0 9 61 1 0 0 0 0 10 36 1 0 0 0 0 10 62 1 0 0 0 0 11 38 1 0 0 0 0 12 40 1 0 0 0 0 14 64 1 0 0 0 0 15 65 1 0 0 0 0 16 66 1 0 0 0 0 20 67 1 0 0 0 0 22 68 1 0 0 0 0 23 69 1 0 0 0 0 25 30 1 0 0 0 0 25 39 1 0 0 0 0 25 43 1 0 0 0 0 26 34 1 0 0 0 0 26 42 1 0 0 0 0 26 44 1 0 0 0 0 27 39 1 0 0 0 0 27 44 2 0 0 0 0 28 41 1 0 0 0 0 28 43 2 0 0 0 0 29 42 2 0 0 0 0 29 63 1 0 0 0 0 30 31 1 0 0 0 0 30 45 1 0 0 0 0 31 32 1 0 0 0 0 31 46 1 0 0 0 0 32 33 1 0 0 0 0 32 47 1 0 0 0 0 33 38 1 0 0 0 0 33 48 1 0 0 0 0 34 35 1 0 0 0 0 34 49 1 0 0 0 0 35 36 1 0 0 0 0 35 50 1 0 0 0 0 36 37 1 0 0 0 0 36 51 1 0 0 0 0 37 40 1 0 0 0 0 37 52 1 0 0 0 0 38 53 1 0 0 0 0 38 54 1 0 0 0 0 39 41 2 0 0 0 0 40 55 1 0 0 0 0 40 56 1 0 0 0 0 41 42 1 0 0 0 0 43 57 1 0 0 0 0 44 58 1 0 0 0 0 M END > DB01661 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/RKNHJBVBFHDXGR-MRUDJCSFSA-N/SDF?record_type=3d > O[C@@H]1[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)O[C@H]([C@@H]1O)N1C=NC2=C1N=CN(C1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O)C2=N > InChI=1S/C15H25N5O20P4/c16-12-7-13(18-4-19(12)14-10(23)8(21)5(37-14)1-35-41(25,26)27)20(3-17-7)15-11(24)9(22)6(38-15)2-36-43(31,32)40-44(33,34)39-42(28,29)30/h3-6,8-11,14-16,21-24H,1-2H2,(H,31,32)(H,33,34)(H2,25,26,27)(H2,28,29,30)/t5-,6-,8-,9-,10-,11-,14?,15-/m1/s1 > RKNHJBVBFHDXGR-MRUDJCSFSA-N > C15H25N5O20P4 > 719.2755 > 719.004334313 > 20 > 69 > 57.34493668183726 > 0 > 11 > 0 > 0 > ({[({[(2R,3S,4R,5R)-5-{1-[(3R,4S,5R)-3,4-dihydroxy-5-[(phosphonooxy)methyl]oxolan-2-yl]-6-imino-6,9-dihydro-1H-purin-9-yl}-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)phosphonic acid > -0.35 > -5.04753649866765 > -1.86 > 1 > 4 > -5 > 1.5759885079348317 > 1.0957958166376436 > 0.5951509671412816 > 383.2300000000001 > 144.28969999999998 > 12 > 0 > 9.92e+00 g/l > Phosphoribosyl-ATP > 0 $$$$