440317 -OEChem-03072012293D 47 49 0 1 0 0 0 0 0999 V2000 4.0658 4.4431 -2.0282 S 0 0 0 0 0 0 0 0 0 0 0 0 3.8448 -1.5441 1.1539 P 0 0 2 0 0 0 0 0 0 0 0 0 3.0158 1.2766 1.1502 P 0 0 2 0 0 0 0 0 0 0 0 0 3.3851 2.7424 -1.3888 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.4650 -1.7298 0.6300 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3103 -3.8032 -0.9791 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0496 -3.4955 -2.4714 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3266 -2.0681 0.9522 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7888 -0.0293 0.5952 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6723 -2.3276 0.0059 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3944 -1.6909 2.5426 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5603 2.4576 0.1934 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7469 1.5639 2.5634 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5239 1.1382 1.2235 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8003 2.5066 -1.6325 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0335 1.4320 -2.0875 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3278 -0.3596 0.0942 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3128 1.8511 -0.2071 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6628 -0.6816 0.6830 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.8790 1.4343 0.6810 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8295 3.5189 0.1525 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8584 -2.4651 -1.1803 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4034 -2.4353 -1.6094 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8312 -1.7349 0.1635 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3266 -2.5112 -0.2797 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7407 -1.9614 -0.3335 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6045 0.0657 0.3349 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5902 0.7505 -0.2267 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5738 1.4377 0.1424 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7686 2.1257 0.3282 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7588 0.0934 0.8343 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5241 -2.0136 -1.9220 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1862 -1.4822 -2.1070 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4303 -2.2475 0.9252 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -3.5376 0.1075 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7262 -0.9089 -0.6317 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3382 -2.5260 -1.0560 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7482 -4.2218 -0.3059 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6328 -3.4465 -3.2480 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5420 0.6978 -0.4815 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6672 -0.4279 1.1169 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7093 3.9962 0.2936 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0023 4.0373 -0.1104 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6475 -2.2274 -0.0280 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3980 2.2747 3.1423 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4015 1.6568 -1.3489 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7155 0.5448 -1.8150 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 2 8 1 0 0 0 0 2 9 1 0 0 0 0 2 10 1 0 0 0 0 2 11 2 0 0 0 0 3 9 1 0 0 0 0 3 12 1 0 0 0 0 3 13 1 0 0 0 0 3 14 2 0 0 0 0 4 12 1 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 5 24 1 0 0 0 0 5 25 1 0 0 0 0 6 22 1 0 0 0 0 6 38 1 0 0 0 0 7 23 1 0 0 0 0 7 39 1 0 0 0 0 8 26 1 0 0 0 0 10 44 1 0 0 0 0 13 45 1 0 0 0 0 15 46 1 0 0 0 0 16 47 1 0 0 0 0 17 24 1 0 0 0 0 17 27 1 0 0 0 0 17 28 1 0 0 0 0 18 28 2 0 0 0 0 18 29 1 0 0 0 0 19 27 2 0 0 0 0 19 31 1 0 0 0 0 20 30 1 0 0 0 0 20 31 2 0 0 0 0 21 30 1 0 0 0 0 21 42 1 0 0 0 0 21 43 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 22 32 1 0 0 0 0 23 25 1 0 0 0 0 23 33 1 0 0 0 0 24 34 1 0 0 0 0 25 26 1 0 0 0 0 25 35 1 0 0 0 0 26 36 1 0 0 0 0 26 37 1 0 0 0 0 27 29 1 0 0 0 0 28 40 1 0 0 0 0 29 30 2 0 0 0 0 31 41 1 0 0 0 0 M END > DB02930 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/NLTUCYMLOPLUHL-KQYNXXCUSA-N/SDF?record_type=3d > NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=S)[C@@H](O)[C@H]1O > InChI=1S/C10H16N5O12P3S/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(25-10)1-24-28(18,19)26-29(20,21)27-30(22,23)31/h2-4,6-7,10,16-17H,1H2,(H,18,19)(H,20,21)(H2,11,12,13)(H2,22,23,31)/t4-,6-,7-,10-/m1/s1 > NLTUCYMLOPLUHL-KQYNXXCUSA-N > C10H16N5O12P3S > 523.247 > 522.972901227 > 13 > 47 > -3.9246910383247577 > 40.87420860948928 > 0 > 7 > 0 > 0 > ({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)phosphonothioic acid > -0.50 > -4.582698751311853 > -2.36 > 1 > -4 > 3 > -4 > 1.0315059563250835 > 0.8200915347481309 > 4.90069227998266 > 262.05999999999995 > 103.8052 > 8 > 0 > 2.26e+00 g/l > lugol's iodine > 0 $$$$