6830 -OEChem-10051720293D 48 50 0 1 0 0 0 0 0999 V2000 -2.3023 2.1482 1.1538 P 0 0 1 0 0 0 0 0 0 0 0 0 -3.7673 -0.1103 -0.0374 P 0 0 2 0 0 0 0 0 0 0 0 0 -2.3598 -1.1149 -2.4278 P 0 0 0 0 0 0 0 0 0 0 0 0 1.9840 1.6074 0.9763 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9752 1.7487 -2.0129 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5269 3.8667 -0.3702 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7039 2.3875 1.2328 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4667 0.7824 0.3067 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7171 1.7055 2.6535 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0870 3.3069 0.6105 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4896 -4.7017 0.4683 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1936 -1.2324 -1.0483 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6498 0.8453 -0.9971 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4999 -0.6574 1.1521 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9496 -0.4855 -1.9504 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9886 -2.6481 -2.7787 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0589 -0.3583 -3.5187 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8141 -0.4014 0.0247 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8620 -0.8048 1.4189 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2183 -2.5365 -0.5405 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2321 -3.1153 1.5971 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9660 -1.4096 2.6973 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7881 1.7535 -1.2464 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3746 3.1423 -0.8010 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9725 1.0496 0.0893 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4975 2.8471 0.4117 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0292 2.6674 0.0525 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8735 -1.1674 0.6256 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6107 -1.2808 -0.6751 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1261 -2.4620 0.2774 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2816 -3.5324 0.7688 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0545 -1.8393 1.8873 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9876 1.2880 -1.8334 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8788 3.7309 -1.5782 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9633 1.2247 0.5267 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6009 3.6097 1.1918 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1071 1.8293 -0.6372 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3710 3.5762 -0.4080 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6984 2.0875 -1.4588 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0550 4.0663 -1.1619 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4597 -0.9498 -1.2575 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6692 0.1566 1.6793 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8318 2.3987 3.3379 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0982 -0.4258 2.9051 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6257 -2.0647 3.1027 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1804 1.5642 -0.5925 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2894 -0.2271 -2.6282 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5396 -2.8456 -3.6281 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 1 10 2 0 0 0 0 2 8 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 16 1 0 0 0 0 3 17 2 0 0 0 0 4 25 1 0 0 0 0 4 26 1 0 0 0 0 5 23 1 0 0 0 0 5 39 1 0 0 0 0 6 24 1 0 0 0 0 6 40 1 0 0 0 0 7 27 1 0 0 0 0 9 43 1 0 0 0 0 11 31 2 0 0 0 0 13 46 1 0 0 0 0 15 47 1 0 0 0 0 16 48 1 0 0 0 0 18 25 1 0 0 0 0 18 28 1 0 0 0 0 18 29 1 0 0 0 0 19 28 1 0 0 0 0 19 32 1 0 0 0 0 19 42 1 0 0 0 0 20 29 2 0 0 0 0 20 30 1 0 0 0 0 21 31 1 0 0 0 0 21 32 2 0 0 0 0 22 32 1 0 0 0 0 22 44 1 0 0 0 0 22 45 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 23 33 1 0 0 0 0 24 26 1 0 0 0 0 24 34 1 0 0 0 0 25 35 1 0 0 0 0 26 27 1 0 0 0 0 26 36 1 0 0 0 0 27 37 1 0 0 0 0 27 38 1 0 0 0 0 28 30 2 0 0 0 0 29 41 1 0 0 0 0 30 31 1 0 0 0 0 M END > DB04137 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/XKMLYUALXHKNFT-UUOKFMHZSA-N/SDF?record_type=3d > NC1=NC2=C(N=CN2[C@@H]2O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]2O)C(=O)N1 > InChI=1S/C10H16N5O14P3/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(27-9)1-26-31(22,23)29-32(24,25)28-30(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H,24,25)(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1 > XKMLYUALXHKNFT-UUOKFMHZSA-N > C10H16N5O14P3 > 523.1804 > 522.990659781 > 14 > 48 > -3.432503511919619 > 39.807618203983395 > 0 > 8 > 0 > 0 > ({[({[(2R,3S,4R,5R)-5-(2-amino-6-oxo-6,9-dihydro-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)phosphonic acid > -0.63 > -3.8267683558502608 > -1.70 > 1 > -3 > 3 > -4 > 2.531941494197787 > 0.9184209130362485 > -0.3794716069615104 > 294.80999999999995 > 97.23979999999996 > 8 > 0 > 1.04e+01 g/l > biotin > 0 $$$$