5327150 -OEChem-10051720413D 48 49 0 1 0 0 0 0 0999 V2000 2.7145 -1.1901 -1.4848 P 0 0 2 0 0 0 0 0 0 0 0 0 2.6063 -1.6749 1.4148 P 0 0 0 0 0 0 0 0 0 0 0 0 2.1441 0.3193 -1.3637 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3258 -1.5120 -0.0231 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0309 -1.0506 -2.4145 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7175 -2.2018 -1.9711 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7154 -3.0117 1.2370 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8144 -2.1507 2.3773 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8568 -0.4619 1.8808 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2827 2.1698 0.3101 N 0 3 0 0 0 0 0 0 0 0 0 0 -4.0725 -1.7160 -0.3999 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8795 -1.8480 0.5904 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9546 0.3793 -1.0749 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2201 2.2178 -0.5048 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0011 2.6120 -0.0027 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2203 2.6782 -0.8902 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5854 1.7534 -0.2108 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1248 2.9541 1.3313 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2060 2.4930 1.6084 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9913 1.3631 -0.9152 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3937 1.8419 -1.9389 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7694 0.2653 -0.0905 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0045 2.8951 2.1546 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9038 -0.3815 -0.5058 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7781 -0.5095 0.4541 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0363 -2.3780 0.1492 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1856 -3.8555 0.2830 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9619 3.0088 -1.9012 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8899 3.4647 -0.5161 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3513 2.2652 0.3871 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7194 2.1050 -1.2370 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0784 3.2639 1.7487 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1085 2.4240 2.2045 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3681 1.1205 0.0835 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8468 1.4523 -1.5922 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8952 0.8758 -2.0433 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5255 1.7374 -2.5147 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9807 2.6109 -2.4529 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0768 3.1562 3.2050 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8324 -0.1343 0.8209 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0931 1.3315 -0.7614 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7727 -0.1368 -1.3756 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6611 -4.2747 -0.6092 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2123 -4.3401 0.4085 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8054 -4.0871 1.1542 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9200 -0.9870 -3.3871 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1091 -3.2781 1.9607 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6482 -2.2378 3.3401 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 1 6 2 0 0 0 0 2 4 1 0 0 0 0 2 7 1 0 0 0 0 2 8 1 0 0 0 0 2 9 2 0 0 0 0 3 20 1 0 0 0 0 5 46 1 0 0 0 0 7 47 1 0 0 0 0 8 48 1 0 0 0 0 10 14 1 0 0 0 0 10 17 1 0 0 0 0 10 19 2 0 0 0 0 11 24 2 0 0 0 0 11 26 1 0 0 0 0 12 25 1 0 0 0 0 12 26 2 0 0 0 0 13 24 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 15 2 0 0 0 0 14 21 1 0 0 0 0 15 16 1 0 0 0 0 15 18 1 0 0 0 0 16 20 1 0 0 0 0 16 28 1 0 0 0 0 16 29 1 0 0 0 0 17 22 1 0 0 0 0 17 30 1 0 0 0 0 17 31 1 0 0 0 0 18 23 2 0 0 0 0 18 32 1 0 0 0 0 19 23 1 0 0 0 0 19 33 1 0 0 0 0 20 34 1 0 0 0 0 20 35 1 0 0 0 0 21 36 1 0 0 0 0 21 37 1 0 0 0 0 21 38 1 0 0 0 0 22 24 1 0 0 0 0 22 25 2 0 0 0 0 23 39 1 0 0 0 0 25 40 1 0 0 0 0 26 27 1 0 0 0 0 27 43 1 0 0 0 0 27 44 1 0 0 0 0 27 45 1 0 0 0 0 M CHG 1 10 1 M END > DB04768 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/ZHKSTKOYQKNDSJ-UHFFFAOYSA-O/SDF?record_type=3d > CC1=NC=C(C[N+]2=CC=CC(CCO[P@](O)(=O)OP(O)(O)=O)=C2C)C(N)=N1 > InChI=1S/C14H20N4O7P2/c1-10-12(5-7-24-27(22,23)25-26(19,20)21)4-3-6-18(10)9-13-8-16-11(2)17-14(13)15/h3-4,6,8H,5,7,9H2,1-2H3,(H4-,15,16,17,19,20,21,22,23)/p+1 > ZHKSTKOYQKNDSJ-UHFFFAOYSA-O > C14H21N4O7P2 > 419.2867 > 419.08854707 > 8 > 48 > -1.2135356251314038 > 37.424126775320424 > 1 > 4 > 1 > 0 > 1-[(4-amino-2-methylpyrimidin-5-yl)methyl]-3-(2-{[hydroxy(phosphonooxy)phosphoryl]oxy}ethyl)-2-methylpyridin-1-ium > -1.22 > -6.838272825620212 > -2.87 > 0 > -1 > 2 > -1 > 2.219946679755034 > 1.7786703521553096 > 6.490394038863026 > 168.97000000000003 > 99.1294 > 8 > 1 > 6.11e-01 g/l > biotin > 0 $$$$