5892 -OEChem-06241813023D 71 75 0 1 0 0 0 0 0999 V2000 4.1022 1.3461 -1.6570 P 0 0 1 0 0 0 0 0 0 0 0 0 4.3117 -1.6039 -1.5256 P 0 0 1 0 0 0 0 0 0 0 0 0 -0.7288 2.7430 -1.8928 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0909 -3.1742 0.9241 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0153 4.3536 0.5872 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3658 2.2485 1.6100 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1896 -4.4845 -0.6107 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3819 -2.3331 0.5436 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8391 2.2929 -1.3008 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1618 -2.5711 -0.8793 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6062 -0.1496 -1.2923 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1518 1.3345 -3.2741 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3926 1.7469 -1.0027 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5621 -1.6726 -0.6758 O 0 5 0 0 0 0 0 0 0 0 0 0 4.3758 -1.8745 -3.0132 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5108 2.1281 3.8276 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4582 1.2675 -1.2127 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0055 -1.6198 2.4410 N 0 3 0 0 0 0 0 0 0 0 0 0 -3.0956 -0.6018 -2.2468 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4842 1.7678 0.0305 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.2135 0.0961 -0.3832 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.8733 -1.7703 -1.8421 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1769 1.0049 1.9425 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4305 3.0553 0.1628 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6997 2.0680 0.3771 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5768 3.0576 -1.3557 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6026 2.3802 -0.8066 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5469 -3.2240 -0.8013 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9964 -2.2598 0.2782 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9401 -3.3797 -0.4993 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1662 -2.7226 1.4619 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5664 2.0156 -1.8582 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8036 -2.3584 -1.2265 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7428 1.0331 -0.8121 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1146 0.2593 -2.0739 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0290 -0.7693 2.2840 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8695 -1.5106 3.4501 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1194 -0.1304 -1.4640 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2130 0.2711 3.1835 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7347 -0.4895 4.3800 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4080 -0.5967 -1.2242 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3193 0.4086 4.2413 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7089 1.2187 0.1835 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3194 1.1989 3.0222 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3351 2.8053 0.7195 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3132 1.0453 0.3251 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8652 4.0487 -1.7242 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2630 3.2334 -0.6083 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7755 -2.8809 -1.8142 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7416 -1.2332 0.0011 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3043 -4.3914 -0.7101 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6227 -3.5667 1.9938 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6218 2.0498 -2.9515 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2502 1.0050 -1.5814 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6917 -2.4617 -2.3105 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5178 -1.3442 -0.9360 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7459 4.9675 0.3994 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0937 1.6050 1.6474 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8452 -5.0907 -1.2887 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8462 -2.2707 -0.3077 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1405 0.1943 -2.5394 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6554 -0.9475 1.4260 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6708 -2.2376 3.5011 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4393 -0.3923 5.1990 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4235 1.2089 4.9689 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3807 1.7476 0.8510 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9202 0.9204 -3.7216 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8134 -2.0893 -1.6512 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2736 -2.2899 -2.4685 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9608 1.6359 1.8088 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0932 0.2764 1.2448 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 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 14 -1 18 1 M END > DB14128 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/BAWFJGJZGIEFAR-NNYOXOHSSA-N/SDF?record_type=3d > NC(=O)C1=C[N+](=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/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1 > BAWFJGJZGIEFAR-NNYOXOHSSA-N > C21H27N7O14P2 > 663.4251 > 663.109121631 > 16 > 71 > 58.49654791808598 > 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]methyl phosphono}oxy)(hydroxy)phosphoryl]oxy}methyl)-3,4-dihydroxyoxolan-2-yl]-3-(C-hydroxycarbonimidoyl)-1lambda5-pyridin-1-ylium > -1.20 > -11.142539058793623 > -2.52 > 1 > 5 > -1 > 3.253285435803545 > 1.8566214575503772 > 6.395738170777551 > 322.08000000000004 > 151.81179999999998 > 11 > 0 > 2.14e+00 g/l > 1-[(2R,3R,4S,5R)-5-{[({[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono}oxy(hydroxy)phosphoryl)oxy]methyl}-3,4-dihydroxyoxolan-2-yl]-3-(C-hydroxycarbonimidoyl)-1lambda5-pyridin-1-ylium > 0 $$$$