5289382 -OEChem-10051720243D 71 75 0 1 0 0 0 0 0999 V2000 3.8093 0.8587 2.2954 S 0 0 0 0 0 0 0 0 0 0 0 0 4.0933 1.3152 -1.6876 P 0 0 1 0 0 0 0 0 0 0 0 0 4.3050 -1.6318 -1.5048 P 0 0 1 0 0 0 0 0 0 0 0 0 -0.7389 2.7047 -1.9403 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0891 -3.1608 0.9774 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0081 4.3592 0.5098 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3701 2.2715 1.5718 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1929 -4.4993 -0.5305 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3848 -2.3288 0.5877 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8302 2.2674 -1.3461 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1568 -2.5883 -0.8396 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5989 -0.1741 -1.2958 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1403 1.2752 -3.3044 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3845 1.7284 -1.0426 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5568 -1.6848 -0.6558 O 0 5 0 0 0 0 0 0 0 0 0 0 4.3669 -1.9286 -2.9874 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4663 1.2403 -1.2315 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0051 -1.5806 2.4685 N 0 3 0 0 0 0 0 0 0 0 0 0 -3.1041 -0.6473 -2.2316 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4907 1.7611 0.0059 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.2195 0.0813 -0.3755 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.8804 -1.8102 -1.8018 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1093 2.5506 3.4365 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4234 3.0539 0.1077 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7058 2.0697 0.3411 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5673 3.0296 -1.4108 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6108 2.3605 -0.8464 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5514 -3.2420 -0.7442 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9998 -2.2593 0.3189 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9362 -3.3914 -0.4420 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1674 -2.7007 1.5092 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5567 1.9795 -1.8965 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7979 -2.3825 -1.1884 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7501 1.0122 -0.8248 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1234 0.2174 -2.0754 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0278 -0.7324 2.2949 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8683 -1.4543 3.4769 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1270 -0.1628 -1.4555 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2125 0.3238 3.1756 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7327 -0.4170 4.3885 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4149 -0.6256 -1.2054 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3204 0.4793 4.2323 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7147 1.2140 0.1705 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3180 1.2493 2.9963 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3307 2.8122 0.6633 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3187 1.0466 0.3065 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8544 4.0142 -1.7971 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2714 3.2167 -0.6621 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7818 -2.9170 -1.7627 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7460 -1.2376 0.0233 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3008 -4.4065 -0.6354 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6225 -3.5355 2.0566 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6104 1.9945 -2.9903 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2417 0.9737 -1.6016 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6843 -2.5051 -2.2701 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5118 -1.3636 -0.9155 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7382 4.9699 0.3109 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0973 1.6282 1.6217 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8492 -5.1172 -1.1982 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8505 -2.2817 -0.2638 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1500 0.1448 -2.5412 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6577 -0.8988 1.4327 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6682 -2.1817 3.5427 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4327 -0.3095 5.2101 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4278 1.2721 4.9669 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3858 1.7542 0.8298 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9083 0.8539 -3.7458 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8200 -2.1264 -1.6039 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2813 -2.3404 -2.4201 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8427 3.2459 3.3433 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2324 2.8796 3.8260 H 0 0 0 0 0 0 0 0 0 0 0 0 1 44 2 0 0 0 0 2 10 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 11 1 0 0 0 0 3 12 1 0 0 0 0 3 15 1 0 0 0 0 3 16 2 0 0 0 0 4 26 1 0 0 0 0 4 27 1 0 0 0 0 5 30 1 0 0 0 0 5 31 1 0 0 0 0 6 24 1 0 0 0 0 6 57 1 0 0 0 0 7 25 1 0 0 0 0 7 58 1 0 0 0 0 8 28 1 0 0 0 0 8 59 1 0 0 0 0 9 29 1 0 0 0 0 9 60 1 0 0 0 0 10 32 1 0 0 0 0 11 33 1 0 0 0 0 13 67 1 0 0 0 0 17 27 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 36 1 0 0 0 0 18 37 2 0 0 0 0 19 35 2 0 0 0 0 19 38 1 0 0 0 0 20 34 2 0 0 0 0 20 43 1 0 0 0 0 21 41 1 0 0 0 0 21 43 2 0 0 0 0 22 41 1 0 0 0 0 22 68 1 0 0 0 0 22 69 1 0 0 0 0 23 44 1 0 0 0 0 23 70 1 0 0 0 0 23 71 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 24 45 1 0 0 0 0 25 27 1 0 0 0 0 25 46 1 0 0 0 0 26 32 1 0 0 0 0 26 47 1 0 0 0 0 27 48 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 28 49 1 0 0 0 0 29 31 1 0 0 0 0 29 50 1 0 0 0 0 30 33 1 0 0 0 0 30 51 1 0 0 0 0 31 52 1 0 0 0 0 32 53 1 0 0 0 0 32 54 1 0 0 0 0 33 55 1 0 0 0 0 33 56 1 0 0 0 0 34 38 1 0 0 0 0 35 61 1 0 0 0 0 36 39 2 0 0 0 0 36 62 1 0 0 0 0 37 40 1 0 0 0 0 37 63 1 0 0 0 0 38 41 2 0 0 0 0 39 42 1 0 0 0 0 39 44 1 0 0 0 0 40 42 2 0 0 0 0 40 64 1 0 0 0 0 42 65 1 0 0 0 0 43 66 1 0 0 0 0 M CHG 2 15 -1 18 1 M END > DB03893 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/UQYPZLRUJKCREN-NNYOXOHSSA-N/SDF?record_type=3d > [H][C@]1(COP(O)(=O)OP(O)(=O)OC[C@@]2([H])O[C@@]([H])([N+]3=CC=CC(=C3)C([S-])=N)[C@]([H])(O)[C@]2([H])O)O[C@@]([H])(N2C=NC3=C(N)N=CN=C23)[C@]([H])(O)[C@]1([H])O > InChI=1S/C21H27N7O13P2S/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(40-21)6-38-43(35,36)41-42(33,34)37-5-10-13(29)15(31)20(39-10)27-3-1-2-9(4-27)18(23)44/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,44)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1 > UQYPZLRUJKCREN-NNYOXOHSSA-N > C21H27N7O13P2S > 679.491 > 679.086277699 > 15 > 71 > -1.2464192294768424 > 60.186489955820775 > 0 > 8 > 0 > 0 > {1-[(2R,3R,4S,5R)-5-[({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)methyl]-3,4-dihydroxyoxolan-2-yl]-1lambda5-pyridin-1-ylium-3-carboximidoyl}sulfanide > -1.31 > -11.219549133724787 > -2.19 > 1 > -1 > 5 > -1 > 2.2829485471423197 > 1.8541976408535503 > 5.919808439645634 > 299.02000000000004 > 159.80269999999996 > 11 > 0 > 4.70e+00 g/l > biotin > 0 $$$$