Mrv1652309032023572D 48 52 0 0 0 0 999 V2000 9997.3578 9998.0438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9997.8653 9999.9046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9998.5818 9999.4911 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9999.2961 9999.9046 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 10000.0167 9999.5054 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10000.7302 9999.9168 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 10001.4459 9999.5054 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10002.1573 9999.9168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10002.6358 9998.0583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10004.4258 9998.0663 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10007.0717 9999.5177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10007.7873 9999.9292 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10007.0717 9998.6928 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10000.317810000.6318 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10001.142710000.6318 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9998.882710000.6194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9999.707610000.6194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10003.5378 9999.9992 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10002.8704 9999.5142 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10003.1253 9998.7296 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10003.9503 9998.7296 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10004.2052 9999.5142 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9996.4809 9999.9854 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9996.0684 9998.7158 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9996.8934 9998.7158 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9997.1483 9999.5004 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10006.351610000.7420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10005.637110001.1544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10004.922610000.7419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10004.9225 9999.9170 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10005.6370 9999.5044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10006.3516 9999.9170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9993.033010000.2714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9992.6975 9999.5178 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9993.1825 9998.8503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9994.0029 9998.9365 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9994.3385 9999.6901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9993.853510000.3577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9992.548010000.9388 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9995.1231 9999.9450 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9995.123110000.7700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9994.338610001.0250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9995.7905 9999.4600 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9996.7195 9997.2073 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9995.8990 9997.2936 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 9995.8141 9996.4731 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9995.5614 9998.0514 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9995.1466 9996.9580 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 16 2 0 0 0 0 4 17 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 14 2 0 0 0 0 7 8 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 18 19 1 0 0 0 0 18 22 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 23 26 1 0 0 0 0 26 2 1 6 0 0 0 25 1 1 1 0 0 0 19 8 1 1 0 0 0 21 10 1 6 0 0 0 20 9 1 6 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 31 32 2 0 0 0 0 32 27 1 0 0 0 0 32 11 1 0 0 0 0 37 38 2 0 0 0 0 38 33 1 0 0 0 0 33 34 2 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 36 37 1 0 0 0 0 33 39 1 0 0 0 0 41 42 2 0 0 0 0 38 42 1 0 0 0 0 40 41 1 0 0 0 0 37 40 1 0 0 0 0 43 40 1 6 0 0 0 43 24 1 0 0 0 0 23 43 1 0 0 0 0 44 45 1 0 0 0 0 45 46 2 0 0 0 0 45 47 1 0 0 0 0 45 48 1 0 0 0 0 24 47 1 1 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 22 30 1 1 0 0 0 6 15 1 0 0 0 0 M END > M2MDB000615 > M2MDB > NC(=O)C1=CN(C=CC1)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](OP(O)(O)=O)[C@@H]2O)N2C=NC3=C2N=CN=C3N)[C@@H](O)[C@H]1O > InChI=1S/C21H30N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1,3-4,7-8,10-11,13-16,20-21,29-31H,2,5-6H2,(H2,23,32)(H,36,37)(H,38,39)(H2,22,24,25)(H2,33,34,35)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1 > ACFIXJIJDZMPPO-NNYOXOHSSA-N > C21H30N7O17P3 > 745.4209 > 745.091102105 > 18 > 78 > 63.542294008111696 > 0 > 9 > 0 > 0 > {[(2R,3R,4R,5R)-2-(6-amino-9H-purin-9-yl)-5-[({[({[(2R,3S,4R,5R)-5-(3-carbamoyl-1,4-dihydropyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)methyl]-4-hydroxyoxolan-3-yl]oxy}phosphonic acid > -1.13 > -6.376368250362743 > -2.14 > 1 > 5 > -4 > 1.8806160343962963 > 0.6557894226872323 > 4.00201652313229 > 364.1500000000001 > 153.8726 > 13 > 0 > 5.45e+00 g/l > nadph > 0 > ECMDB04111 > NADPH $$$$