440141 -OEChem-10191719373D 42 44 0 1 0 0 0 0 0999 V2000 -0.5927 -3.7409 -0.8646 P 0 0 0 0 0 0 0 0 0 0 0 0 4.6836 1.9392 -0.3301 P 0 0 0 0 0 0 0 0 0 0 0 0 1.1133 0.2659 1.4252 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8434 -2.3830 -0.0152 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1516 -2.7611 1.7909 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6614 1.0984 0.6025 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4951 -3.2231 -2.3935 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0325 -4.4753 -0.8119 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5623 -4.5760 -0.3949 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8437 2.1924 -1.6887 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7722 0.8264 -0.7679 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2571 3.1703 0.3084 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9675 0.7688 0.4016 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4858 2.6266 -0.7201 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1942 0.0328 1.0356 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9048 1.5649 0.2096 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3715 3.5226 -1.0594 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1894 -1.4205 0.0428 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4684 -1.9581 0.6539 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1471 -0.2840 0.9961 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1620 -0.6851 1.1286 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0759 -0.0782 0.0732 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3300 0.8708 0.4437 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5074 1.8477 -0.3083 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6305 2.0278 -0.2572 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9756 2.3665 -0.3647 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4628 0.4641 0.8645 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3820 -1.0359 -0.9663 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0743 -2.5556 -0.0323 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6799 -0.6374 1.8876 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7192 -0.8372 2.0600 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5086 0.1884 -0.8239 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8623 -0.7892 -0.1984 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9924 -3.0495 2.1853 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5440 2.0148 -0.4997 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2336 -0.1546 1.3115 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2673 -3.8659 -3.0985 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1182 -5.3788 -1.1841 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6802 4.1220 -1.4895 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3551 3.7468 -1.1244 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2369 2.7510 -2.3926 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5635 1.1098 -1.2736 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 7 1 0 0 0 0 1 8 1 0 0 0 0 1 9 2 0 0 0 0 2 6 1 0 0 0 0 2 10 1 0 0 0 0 2 11 1 0 0 0 0 2 12 2 0 0 0 0 3 20 1 0 0 0 0 3 21 1 0 0 0 0 4 18 1 0 0 0 0 5 19 1 0 0 0 0 5 34 1 0 0 0 0 6 22 1 0 0 0 0 7 37 1 0 0 0 0 8 38 1 0 0 0 0 10 41 1 0 0 0 0 11 42 1 0 0 0 0 13 20 1 0 0 0 0 13 23 1 0 0 0 0 13 24 1 0 0 0 0 14 24 2 0 0 0 0 14 25 1 0 0 0 0 15 23 2 0 0 0 0 15 27 1 0 0 0 0 16 26 1 0 0 0 0 16 27 2 0 0 0 0 17 26 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 28 1 0 0 0 0 19 21 1 0 0 0 0 19 29 1 0 0 0 0 20 30 1 0 0 0 0 21 22 1 0 0 0 0 21 31 1 0 0 0 0 22 32 1 0 0 0 0 22 33 1 0 0 0 0 23 25 1 0 0 0 0 24 35 1 0 0 0 0 25 26 2 0 0 0 0 27 36 1 0 0 0 0 M END > DB02098 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/AEOBEOJCBAYXBA-KQYNXXCUSA-N/SDF?record_type=3d > [H][C@]1(COP(O)(O)=O)O[C@@]([H])(N2C=NC3=C(N)N=CN=C23)[C@]([H])(OP(O)(O)=O)[C@]1([H])O > InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(25-27(20,21)22)6(16)4(24-10)1-23-26(17,18)19/h2-4,6-7,10,16H,1H2,(H2,11,12,13)(H2,17,18,19)(H2,20,21,22)/t4-,6-,7-,10-/m1/s1 > AEOBEOJCBAYXBA-KQYNXXCUSA-N > C10H15N5O10P2 > 427.2011 > 427.029414749 > 12 > 42 > -3.8926443544882425 > 33.915516970713554 > 0 > 6 > 0 > 0 > {[(2R,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-3-hydroxy-4-(phosphonooxy)oxolan-2-yl]methoxy}phosphonic acid > -1.62 > -5.37322466163324 > -2.11 > 1 > -4 > 3 > -4 > 0.5817975309933493 > 0.3539474548333457 > 4.83945417124769 > 232.59999999999994 > 84.94139999999999 > 6 > 0 > 3.29e+00 g/l > tetrahydrofolic acid > 0 $$$$