5287583 -OEChem-01202013383D 72 76 0 1 0 0 0 0 0999 V2000 -2.0579 -2.3076 0.4365 P 0 0 1 0 0 0 0 0 0 0 0 0 -4.3322 -1.4594 -1.2220 P 0 0 1 0 0 0 0 0 0 0 0 0 -5.9874 0.5708 0.1067 P 0 0 2 0 0 0 0 0 0 0 0 0 -4.3158 1.7100 2.2431 P 0 0 1 0 0 0 0 0 0 0 0 0 2.2126 -2.1265 -0.1954 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6869 -3.0794 2.2318 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7008 -4.7380 0.3181 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5488 -2.6270 -0.0513 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7856 -1.8090 -0.9173 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7076 -3.7696 0.6746 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1835 -1.3625 1.5955 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6046 -0.1518 -0.3131 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2969 -0.8611 -2.7233 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3005 -2.5855 -1.0103 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5113 1.7026 1.1555 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9610 1.6643 1.3597 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7105 -0.5363 1.0363 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8115 1.0681 -1.0441 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3615 3.2156 2.8336 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4262 0.6332 3.2833 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0675 -0.5880 -3.1143 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4322 -0.4483 0.9565 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8123 1.4540 1.9397 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4247 0.3131 -0.2057 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8352 2.6844 0.1995 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4072 4.0179 1.5815 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9386 2.9421 -0.6045 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3674 1.4569 -1.2520 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2082 1.6585 -2.1375 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1783 -0.1250 -3.3838 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4508 0.3771 -3.6602 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3874 -2.8244 1.7391 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7397 -4.0439 1.1134 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4053 -1.8561 0.5661 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6960 -3.4210 0.1916 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3496 -3.2167 0.8716 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3564 0.4870 0.5869 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5252 0.1805 1.7679 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9544 1.6591 1.2072 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7399 2.7868 0.9902 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1055 1.4719 -0.3414 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1945 3.0119 0.2877 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4125 2.3254 -0.2891 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7436 2.6304 0.3459 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0250 1.9136 -1.5305 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1202 1.1818 -1.8284 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0190 0.1718 -2.7659 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2175 0.6484 -3.0289 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7646 -2.4661 2.5664 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3407 -4.7495 1.8478 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2692 -2.0333 -0.0855 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5620 -3.9933 -0.7333 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0582 -4.1749 1.2089 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4382 -2.5460 1.7321 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0550 -2.2335 2.5390 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2423 -5.4841 -0.1049 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6744 -0.3297 2.1981 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9888 1.4268 -0.9695 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5890 4.0971 2.1701 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9934 4.8231 1.4084 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6147 -3.8308 1.0428 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4303 4.0609 0.4911 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0475 2.5262 1.2391 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1438 -0.6396 -3.1657 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7359 3.6353 0.7758 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5325 2.5643 -0.4091 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7787 3.4656 -0.3911 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1523 -1.3001 0.6079 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0347 3.4390 3.5111 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7418 -1.2238 -3.7750 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5091 -0.3719 -4.3363 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2625 0.9305 -3.4229 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 1 11 2 0 0 0 0 2 9 1 0 0 0 0 2 12 1 0 0 0 0 2 13 1 0 0 0 0 2 14 2 0 0 0 0 3 12 1 0 0 0 0 3 15 1 0 0 0 0 3 17 1 0 0 0 0 3 18 2 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 4 19 1 0 0 0 0 4 20 2 0 0 0 0 5 34 1 0 0 0 0 5 35 1 0 0 0 0 6 32 1 0 0 0 0 6 55 1 0 0 0 0 7 33 1 0 0 0 0 7 56 1 0 0 0 0 8 36 1 0 0 0 0 10 61 1 0 0 0 0 13 64 1 0 0 0 0 16 44 1 0 0 0 0 17 68 1 0 0 0 0 19 69 1 0 0 0 0 21 47 1 0 0 0 0 21 70 1 0 0 0 0 22 34 1 0 0 0 0 22 37 1 0 0 0 0 22 38 1 0 0 0 0 23 38 2 0 0 0 0 23 39 1 0 0 0 0 24 37 2 0 0 0 0 24 41 1 0 0 0 0 25 40 1 0 0 0 0 25 41 2 0 0 0 0 26 40 1 0 0 0 0 26 59 1 0 0 0 0 26 60 1 0 0 0 0 27 42 1 0 0 0 0 27 45 1 0 0 0 0 27 67 1 0 0 0 0 28 43 2 0 0 0 0 28 46 1 0 0 0 0 29 45 1 0 0 0 0 29 48 2 0 0 0 0 30 47 2 0 0 0 0 30 48 1 0 0 0 0 31 48 1 0 0 0 0 31 71 1 0 0 0 0 31 72 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 32 49 1 0 0 0 0 33 35 1 0 0 0 0 33 50 1 0 0 0 0 34 51 1 0 0 0 0 35 36 1 0 0 0 0 35 52 1 0 0 0 0 36 53 1 0 0 0 0 36 54 1 0 0 0 0 37 39 1 0 0 0 0 38 57 1 0 0 0 0 39 40 2 0 0 0 0 41 58 1 0 0 0 0 42 43 1 0 0 0 0 42 62 1 0 0 0 0 42 63 1 0 0 0 0 43 44 1 0 0 0 0 44 65 1 0 0 0 0 44 66 1 0 0 0 0 45 46 2 0 0 0 0 46 47 1 0 0 0 0 M END > DB04158 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/ZKRKFZJAQKKHKL-SUGPNEFASA-N/SDF?record_type=3d > [H]N([H])C1=NC(=O)C2=C(N([H])CC(COP(O)(=O)OP(O)(=O)OP(O)(=O)OP(O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)N3C=NC4=C(N=CN=C34)N([H])[H])=N2)N1[H] > InChI=1S/C17H24N10O17P4/c18-12-8-14(22-4-21-12)27(5-23-8)16-11(29)10(28)7(41-16)3-40-46(33,34)43-48(37,38)44-47(35,36)42-45(31,32)39-2-6-1-20-13-9(24-6)15(30)26-17(19)25-13/h4-5,7,10-11,16,28-29H,1-3H2,(H,31,32)(H,33,34)(H,35,36)(H,37,38)(H2,18,21,22)(H4,19,20,25,26,30)/t7-,10-,11-,16-/m1/s1 > ZKRKFZJAQKKHKL-SUGPNEFASA-N > C17H24N10O17P4 > 764.3243 > 764.02713544 > 21 > 72 > 1.829907013244757 > 60.61766888109804 > 0 > 10 > 0 > 0 > {[({[(2-amino-4-oxo-1,4,7,8-tetrahydropteridin-6-yl)methoxy](hydroxy)phosphoryl}oxy)(hydroxy)phosphoryl]oxy}[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]phosphinic acid > -0.19 > -8.186410663847544 > -1.73 > 1 > -4 > 5 > -4 > 1.7196966777289493 > -0.38565209810398426 > 4.947018588903821 > 406.52999999999986 > 160.5651 > 13 > 0 > 1.41e+01 g/l > {[(2-amino-4-oxo-7,8-dihydro-1H-pteridin-6-yl)methoxy(hydroxy)phosphoryl]oxy(hydroxy)phosphoryl}oxy({[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy)phosphinic acid > 0 $$$$