644358 -OEChem-10311718473D 63 67 0 1 0 0 0 0 0999 V2000 2.9807 0.4099 2.7478 P 0 0 1 0 0 0 0 0 0 0 0 0 4.9150 1.0666 0.6282 P 0 0 2 0 0 0 0 0 0 0 0 0 4.0448 3.0725 -1.3524 P 0 0 0 0 0 0 0 0 0 0 0 0 -2.4478 0.4749 1.2865 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2733 -0.5465 -0.8281 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7848 0.8303 -0.0318 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3686 0.3317 2.6365 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7518 3.1852 -0.2827 O 0 5 0 0 0 0 0 0 0 0 0 0 -3.4968 -3.1328 0.4171 O 0 5 0 0 0 0 0 0 0 0 0 0 -2.6625 2.1248 -2.2109 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6056 -2.1622 2.3911 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4582 0.9978 1.3208 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2546 1.6381 3.7644 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6482 -0.8772 3.1370 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.8961 1.6606 -0.9072 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.1727 -0.4132 0.0984 O 0 5 0 0 0 0 0 0 0 0 0 0 4.5998 1.6408 -0.8488 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2887 -0.4828 0.3580 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9497 1.8400 1.3911 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2381 4.0878 -0.9552 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1522 2.9764 -2.9621 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6910 3.4408 -0.8207 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0785 -0.9962 -1.4847 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0339 2.2446 -1.0363 N 0 3 0 0 0 0 0 0 0 0 0 0 -3.7353 -2.1729 1.1606 N 0 3 0 0 0 0 0 0 0 0 0 0 2.3424 -2.0538 -2.9860 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7506 -2.1746 0.5303 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.3761 0.4853 -0.3103 N 0 3 0 0 0 0 0 0 0 0 0 0 3.4147 -3.8911 0.0397 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2290 -4.2959 -2.1739 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1061 0.0281 1.1370 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0227 -0.7169 -0.1683 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1410 1.1946 0.9981 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1072 -0.0498 -0.9406 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1695 0.0365 0.1266 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6273 1.4855 2.2758 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8579 1.2109 -0.5059 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2008 -0.9743 0.5455 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7913 -1.9302 -0.7881 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4436 -1.1098 -2.8000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1696 1.4013 -0.6717 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5287 -0.8856 0.4291 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0833 0.3410 -0.1881 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5690 -2.5748 -1.7367 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4042 -3.5898 -1.2811 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5992 -3.1754 0.8514 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8564 -0.6260 1.9785 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8794 -1.7909 -0.0158 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6526 2.1085 0.6854 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2683 0.5487 -1.7786 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0536 1.7314 3.0964 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3008 2.3350 2.1212 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0253 -0.4813 -3.5744 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5737 2.2850 -1.1521 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1963 -1.6690 0.7702 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6318 -3.4449 1.9016 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1690 1.7946 4.0829 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2237 -4.0723 -3.1599 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8279 -5.0286 -1.8182 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8530 1.4954 -0.8643 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1801 -0.7036 0.0134 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1016 5.0516 -1.0763 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7939 3.7093 -3.5066 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 1 14 2 0 0 0 0 2 12 1 0 0 0 0 2 17 1 0 0 0 0 2 18 1 0 0 0 0 2 19 2 0 0 0 0 3 17 1 0 0 0 0 3 20 1 0 0 0 0 3 21 1 0 0 0 0 3 22 2 0 0 0 0 4 31 1 0 0 0 0 4 35 1 0 0 0 0 5 32 1 0 0 0 0 5 35 1 0 0 0 0 6 33 1 0 0 0 0 6 34 1 0 0 0 0 7 36 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 10 24 2 0 0 0 0 11 25 2 0 0 0 0 13 57 1 0 0 0 0 15 28 1 0 0 0 0 15 60 1 0 0 0 0 16 28 1 0 0 0 0 18 61 1 0 0 0 0 20 62 1 0 0 0 0 21 63 1 0 0 0 0 23 34 1 0 0 0 0 23 39 1 0 0 0 0 23 40 1 0 0 0 0 24 37 1 0 0 0 0 25 38 1 0 0 0 0 26 40 2 0 0 0 0 26 44 1 0 0 0 0 27 39 2 0 0 0 0 27 46 1 0 0 0 0 28 43 2 0 0 0 0 29 45 1 0 0 0 0 29 46 2 0 0 0 0 30 45 1 0 0 0 0 30 58 1 0 0 0 0 30 59 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 31 47 1 0 0 0 0 32 34 1 0 0 0 0 32 48 1 0 0 0 0 33 36 1 0 0 0 0 33 49 1 0 0 0 0 34 50 1 0 0 0 0 35 37 1 0 0 0 0 35 38 1 0 0 0 0 36 51 1 0 0 0 0 36 52 1 0 0 0 0 37 41 2 0 0 0 0 38 42 2 0 0 0 0 39 44 1 0 0 0 0 40 53 1 0 0 0 0 41 43 1 0 0 0 0 41 54 1 0 0 0 0 42 43 1 0 0 0 0 42 55 1 0 0 0 0 44 45 2 0 0 0 0 46 56 1 0 0 0 0 M CHG 6 8 -1 9 -1 16 -1 24 1 25 1 28 1 M END > DB02524 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/XFMMHXLUHKBKQE-UHEGPQQHSA-N/SDF?record_type=3d > [H]N([H])C1=C2N=CN([C@@H]3O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)[C@@]4([H])OC5(O[C@@]34[H])C(=CC(C=C5[N+]([O-])=O)=[N+](O)[O-])[N+]([O-])=O)C2=NC=N1 > InChI=1S/C16H17N8O19P3/c17-13-10-14(19-4-18-13)21(5-20-10)15-12-11(7(39-15)3-38-45(34,35)43-46(36,37)42-44(31,32)33)40-16(41-12)8(23(27)28)1-6(22(25)26)2-9(16)24(29)30/h1-2,4-5,7,11-12,15H,3H2,(H,25,26)(H,34,35)(H,36,37)(H2,17,18,19)(H2,31,32,33)/t7-,11-,12-,15-/m1/s1 > XFMMHXLUHKBKQE-UHEGPQQHSA-N > C16H17N8O19P3 > 718.27 > 717.982281353 > 20 > 63 > 53.84595361291447 > 0 > 6 > 0 > 0 > [(3'aR,4'R,6'R,6'aR)-4'-(6-amino-9H-purin-9-yl)-6'-({[hydroxy({[hydroxy(phosphonooxy)phosphoryl]oxy})phosphoryl]oxy}methyl)-2,6-dinitro-3'a,4',6',6'a-tetrahydrospiro[cyclohexane-1,2'-furo[3,4-d][1,3]dioxole]-2,5-dien-4-ylidene]azinic acid > 0.50 > -7.622270933102403 > -2.52 > 1 > 5 > -4 > -0.0698712996843005 > -0.5037758986102512 > 4.929894545730579 > 389.7099999999999 > 148.1652 > 10 > 0 > 2.15e+00 g/l > (3'aR,4'R,6'R,6'aR)-4'-(6-aminopurin-9-yl)-6'-({[hydroxy([hydroxy(phosphonooxy)phosphoryl]oxy)phosphoryl]oxy}methyl)-2,6-dinitro-3'a,4',6',6'a-tetrahydrospiro[cyclohexane-1,2'-furo[3,4-d][1,3]dioxole]-2,5-dien-4-ylideneazinic acid > 0 $$$$