70789239 -OEChem-04242414302D 78 83 0 1 0 0 0 0 0999 V2000 7.8888 1.8459 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 11.9209 1.3920 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 8.4752 1.0359 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 10.1980 1.2139 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 15.4043 1.8458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9405 -0.7286 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.6475 3.7456 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7178 4.4144 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6844 1.5337 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4026 -0.2242 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.7309 1.9784 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6651 0.4495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2852 1.6223 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5073 0.5820 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3345 2.2020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0615 0.2258 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6063 2.1268 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7897 0.3011 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.9935 2.6521 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -1.9865 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.5225 2.1494 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -3.5959 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.3740 4.4347 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7912 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.0694 4.7889 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.2912 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.2239 3.4977 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.7912 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.4555 3.1565 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.4071 3.4638 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.4538 2.1565 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.9935 2.6538 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9917 0.5821 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.4026 -0.2259 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.9422 0.2714 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9889 -1.0360 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.6438 1.5701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7523 0.8578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5785 3.4558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.2912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5757 1.8463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 -2.7912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5285 3.1435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.2912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1109 0.8056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2740 3.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.7912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1194 5.1012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.2912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5536 3.7687 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9695 3.9030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5497 1.5439 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.2759 3.2057 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4309 1.0197 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1201 -0.7779 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4942 -0.0110 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4266 -1.4751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2962 1.0567 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0890 1.1386 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0999 1.3712 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3070 1.2893 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7134 4.3621 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3037 4.8758 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1000 1.9937 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0935 0.3133 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.3821 1.2573 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8819 -2.7912 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7633 0.2922 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5561 0.3742 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2541 0.0160 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.9926 5.7081 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.9812 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8084 -0.3401 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2428 2.6290 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.6861 3.9110 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.3507 2.8908 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -5.1012 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -5.1012 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 2 11 1 0 0 0 0 2 14 1 0 0 0 0 2 15 2 0 0 0 0 2 45 1 0 0 0 0 3 12 1 0 0 0 0 3 13 1 0 0 0 0 3 16 1 0 0 0 0 4 13 1 0 0 0 0 4 17 1 0 0 0 0 4 18 2 0 0 0 0 4 45 1 0 0 0 0 5 31 1 0 0 0 0 5 32 1 0 0 0 0 6 35 1 0 0 0 0 6 36 1 0 0 0 0 29 7 1 6 0 0 0 7 62 1 0 0 0 0 30 8 1 1 0 0 0 8 63 1 0 0 0 0 33 9 1 1 0 0 0 9 64 1 0 0 0 0 34 10 1 6 0 0 0 10 65 1 0 0 0 0 11 37 1 0 0 0 0 12 38 1 0 0 0 0 14 70 1 0 0 0 0 16 73 1 0 0 0 0 17 74 1 0 0 0 0 32 19 1 6 0 0 0 19 39 1 0 0 0 0 19 41 1 0 0 0 0 36 20 1 1 0 0 0 20 40 1 0 0 0 0 20 42 1 0 0 0 0 21 41 2 0 0 0 0 21 43 1 0 0 0 0 22 42 2 0 0 0 0 22 44 1 0 0 0 0 23 39 2 0 0 0 0 23 48 1 0 0 0 0 24 40 2 0 0 0 0 24 49 1 0 0 0 0 25 46 1 0 0 0 0 25 48 2 0 0 0 0 26 47 1 0 0 0 0 26 49 2 0 0 0 0 27 46 1 0 0 0 0 27 75 1 0 0 0 0 27 76 1 0 0 0 0 28 47 1 0 0 0 0 28 77 1 0 0 0 0 28 78 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 29 50 1 0 0 0 0 30 32 1 0 0 0 0 30 51 1 0 0 0 0 31 37 1 1 0 0 0 31 52 1 0 0 0 0 32 53 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 33 54 1 0 0 0 0 34 36 1 0 0 0 0 34 55 1 0 0 0 0 35 38 1 6 0 0 0 35 56 1 0 0 0 0 36 57 1 0 0 0 0 37 58 1 0 0 0 0 37 59 1 0 0 0 0 38 60 1 0 0 0 0 38 61 1 0 0 0 0 39 43 1 0 0 0 0 40 44 1 0 0 0 0 41 66 1 0 0 0 0 42 67 1 0 0 0 0 43 46 2 0 0 0 0 44 47 2 0 0 0 0 45 68 1 0 0 0 0 45 69 1 0 0 0 0 48 71 1 0 0 0 0 49 72 1 0 0 0 0 M END > 70789239 > 1 > 1340 > 23 > 9 > 12 > AAADceB7/ANAAAAAAAAAAAAAAAAAAWLEiQAsWAAAAAAAAFgB/gAAHggQCCAACBzhlwYF8L9MFxCgQQZhZICAgC0REKABUCAoVBCDWAJAyEAeRAgPAALTACDwMAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA== > [(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-[[[[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphinothioyl]oxy-hydroxy-phosphoryl]methyl]phosphinic acid > [(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-2-oxolanyl]methoxy-[[[[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-2-oxolanyl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]methyl]phosphinic acid > [(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[[[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]methyl]phosphinic acid > [(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[[[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]methyl]phosphinic acid > [(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-[[[[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphinothioyl]oxy-oxidanyl-phosphoryl]methyl]phosphinic acid > [(2S,3R,4R,5R)-5-adenin-9-yl-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-[[[[(2S,3R,4R,5R)-5-adenin-9-yl-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-thiophosphoryl]oxy-hydroxy-phosphoryl]methyl]phosphinic acid > InChI=1S/C21H29N10O14P3S/c22-16-10-18(26-3-24-16)30(5-28-10)20-14(34)12(32)8(43-20)1-41-46(36,37)7-47(38,39)45-48(40,49)42-2-9-13(33)15(35)21(44-9)31-6-29-11-17(23)25-4-27-19(11)31/h3-6,8-9,12-15,20-21,32-35H,1-2,7H2,(H,36,37)(H,38,39)(H,40,49)(H2,22,24,26)(H2,23,25,27)/t8-,9-,12-,13-,14+,15+,20+,21+,48?/m0/s1 > UJCWOSLCGXVJOD-FTHPWWDDSA-N > -5.6 > 770.07982780 > C21H29N10O14P3S > 770.5 > C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)COP(=O)(CP(=O)(O)OP(=S)(O)OCC4C(C(C(O4)N5C=NC6=C(N=CN=C65)N)O)O)O)O)O)N > C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@H]([C@@H](O3)COP(=O)(CP(=O)(O)OP(=S)(O)OC[C@H]4[C@@H]([C@H]([C@@H](O4)N5C=NC6=C(N=CN=C65)N)O)O)O)O)O)N > 393 > 770.07982780 > 0 > 49 > 8 > 0 > 0 > 0 > 0 > 1 > -1 > 1 5 255 > 34 10 6 32 19 6 19 39 8 19 41 8 36 20 5 20 40 8 20 42 8 21 41 8 21 43 8 22 42 8 22 44 8 23 39 8 23 48 8 24 40 8 24 49 8 25 46 8 25 48 8 26 47 8 26 49 8 31 37 5 35 38 6 39 43 8 40 44 8 43 46 8 44 47 8 29 7 6 30 8 5 33 9 5 $$$$