5289104 -OEChem-10051720273D 71 75 0 1 0 0 0 0 0999 V2000 4.0268 -1.2708 1.7393 P 0 0 1 0 0 0 0 0 0 0 0 0 4.2252 1.6750 1.5239 P 0 0 1 0 0 0 0 0 0 0 0 0 -0.8048 -2.6739 1.9348 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0559 3.1529 -1.0335 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0227 -4.3603 -0.4823 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3878 -2.2886 -1.5911 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2618 4.5166 0.4290 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4182 2.3223 -0.7081 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7752 -2.2343 1.3878 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0827 2.6166 0.8273 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5310 0.2108 1.3209 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0459 -1.2109 3.3560 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3311 -1.6844 1.1214 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4907 1.7251 0.6952 O 0 5 0 0 0 0 0 0 0 0 0 0 4.2609 1.9897 3.0038 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2817 -0.8784 -1.6001 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5234 -1.2209 1.1827 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1451 0.6747 -2.2483 N 0 3 0 0 0 0 0 0 0 0 0 0 -3.1765 0.6792 2.1484 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5301 -1.7603 -0.0754 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.2653 -0.0773 0.2597 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9477 1.8335 1.6650 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9604 -2.2622 -3.4003 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3860 -3.0493 -0.0920 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7408 -2.0696 -0.3541 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5089 -3.0044 1.4279 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6619 -2.3454 0.8245 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6181 3.2615 0.6478 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0408 2.2493 -0.3989 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8738 3.4067 0.3769 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1674 2.6279 -1.5896 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4906 -1.9471 1.9130 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7202 2.4082 1.1548 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0983 1.4662 -2.5188 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8016 -0.9995 0.7554 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1930 -0.1864 2.0174 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7015 1.2079 -3.6230 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1882 0.1834 1.3649 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4635 -0.3796 -3.0116 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3943 0.1191 -4.4334 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4730 0.6415 1.0910 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6989 -0.6861 -4.1281 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7522 -1.2167 -0.2641 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6183 -1.1615 -2.6161 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2997 -2.8153 -0.6414 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3622 -1.0428 -0.3278 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7917 -3.9835 1.8313 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3191 -3.2046 0.6426 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8601 2.9445 1.6666 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8070 1.2368 -0.0567 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2349 4.4245 0.5624 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6236 3.4414 -2.1682 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5273 -1.9472 3.0077 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1770 -0.9460 1.6010 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4440 1.3859 0.8832 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5847 2.5418 2.2326 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7052 -4.9677 -0.2650 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7044 -2.2968 -2.2817 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9215 5.1373 1.0959 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9077 2.2973 0.1308 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2264 -0.1067 2.4958 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7203 0.8840 -1.4325 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5547 1.8363 -3.8577 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0080 -0.1022 -5.3016 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9026 -1.5244 -4.7830 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4137 -1.7664 -0.9252 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8039 -0.7800 3.8052 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8846 2.1461 1.4499 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3575 2.3726 2.2842 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7597 -2.8331 -3.1440 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4664 -2.5565 -4.2338 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 1 13 2 0 0 0 0 2 10 1 0 0 0 0 2 11 1 0 0 0 0 2 14 1 0 0 0 0 2 15 2 0 0 0 0 3 26 1 0 0 0 0 3 27 1 0 0 0 0 4 30 1 0 0 0 0 4 31 1 0 0 0 0 5 24 1 0 0 0 0 5 57 1 0 0 0 0 6 25 1 0 0 0 0 6 58 1 0 0 0 0 7 28 1 0 0 0 0 7 59 1 0 0 0 0 8 29 1 0 0 0 0 8 60 1 0 0 0 0 9 32 1 0 0 0 0 10 33 1 0 0 0 0 12 67 1 0 0 0 0 16 44 2 0 0 0 0 17 27 1 0 0 0 0 17 35 1 0 0 0 0 17 36 1 0 0 0 0 18 34 2 0 0 0 0 18 39 1 0 0 0 0 18 62 1 0 0 0 0 19 36 2 0 0 0 0 19 38 1 0 0 0 0 20 35 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 34 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 37 1 0 0 0 0 35 38 1 0 0 0 0 36 61 1 0 0 0 0 37 40 2 0 0 0 0 37 63 1 0 0 0 0 38 41 2 0 0 0 0 39 42 2 0 0 0 0 39 44 1 0 0 0 0 40 42 1 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 14 -1 18 1 M END > DB04071 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/LFERELMXERXKKQ-KMXXXSRASA-N/SDF?record_type=3d > NC(=O)C1=NC(=CC=C1)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=NC3=C2N=CN=C3N)[C@@H](O)[C@H]1O > InChI=1S/C21H27N7O14P2/c22-18-12-20(25-6-24-18)28(7-26-12)21-16(32)14(30)11(41-21)5-39-44(36,37)42-43(34,35)38-4-10-13(29)15(31)17(40-10)8-2-1-3-9(27-8)19(23)33/h1-3,6-7,10-11,13-17,21,29-32H,4-5H2,(H2,23,33)(H,34,35)(H,36,37)(H2,22,24,25)/t10-,11-,13-,14-,15-,16-,17+,21-/m1/s1 > LFERELMXERXKKQ-KMXXXSRASA-N > C21H27N7O14P2 > 663.4251 > 663.109121631 > 16 > 71 > -1.9916732580806311 > 56.7212478901127 > 0 > 8 > 0 > 0 > {[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}[({[(2R,3S,4R,5S)-5-(6-carbamoylpyridin-2-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]phosphinic acid > -1.57 > -5.7606009714732975 > -2.32 > 1 > -2 > 5 > -2 > 2.2830324604319787 > 1.8542529788150084 > 4.9307315511348095 > 327.27 > 140.47859999999997 > 11 > 0 > 3.15e+00 g/l > biotin > 0 $$$$