71046394 -OEChem-04242404222D 76 81 0 1 0 0 0 0 0999 V2000 9.7897 0.3011 0.0000 S 0 0 0 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 11.9209 1.3920 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 10.1980 1.2139 0.0000 P 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 15.4043 1.8458 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 4.6844 1.5337 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 13.6475 3.7456 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 12.7309 1.9784 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 11.1109 0.8056 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 12.5073 0.5820 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8888 1.8459 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 10.6063 2.1268 0.0000 O 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 16.9935 2.6521 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 18.5225 2.1494 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 17.3740 4.4347 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 19.0694 4.7889 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 20.2239 3.4977 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4026 -0.2259 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.9917 0.5821 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 15.4071 3.4638 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 14.4555 3.1565 0.0000 C 0 0 3 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 5.9422 0.2714 0.0000 C 0 0 1 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 14.4538 2.1565 0.0000 C 0 0 1 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 13.6438 1.5701 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 17.5785 3.4558 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 17.5757 1.8463 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 18.5285 3.1435 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 19.2740 3.8100 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 18.1194 5.1012 0.0000 C 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 5.4309 1.0197 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 14.5536 3.7687 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 6.4942 -0.0110 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 14.5497 1.5439 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 13.2962 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 3.0935 0.3133 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 15.3037 4.8758 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 5.8819 -2.7912 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 1.4631 -1.9812 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 8.8084 -0.3401 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 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 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 10.2428 2.6290 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 2 11 1 0 0 0 0 2 13 1 0 0 0 0 2 15 1 0 0 0 0 2 17 2 0 0 0 0 3 12 1 0 0 0 0 3 14 1 0 0 0 0 3 16 1 0 0 0 0 3 18 2 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 4 19 1 0 0 0 0 5 34 1 0 0 0 0 5 35 1 0 0 0 0 6 36 1 0 0 0 0 6 37 1 0 0 0 0 7 30 1 0 0 0 0 7 62 1 0 0 0 0 8 31 1 0 0 0 0 8 63 1 0 0 0 0 9 32 1 0 0 0 0 9 64 1 0 0 0 0 10 33 1 0 0 0 0 10 65 1 0 0 0 0 11 38 1 0 0 0 0 12 39 1 0 0 0 0 15 70 1 0 0 0 0 16 71 1 0 0 0 0 19 76 1 0 0 0 0 34 20 1 1 0 0 0 20 40 1 0 0 0 0 20 42 1 0 0 0 0 36 21 1 6 0 0 0 21 41 1 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 43 2 0 0 0 0 23 45 1 0 0 0 0 24 40 2 0 0 0 0 24 48 1 0 0 0 0 25 41 2 0 0 0 0 25 49 1 0 0 0 0 26 46 1 0 0 0 0 26 48 2 0 0 0 0 27 47 1 0 0 0 0 27 49 2 0 0 0 0 28 46 1 0 0 0 0 28 72 1 0 0 0 0 28 73 1 0 0 0 0 29 47 1 0 0 0 0 29 74 1 0 0 0 0 29 75 1 0 0 0 0 30 31 1 0 0 0 0 30 34 1 0 0 0 0 30 50 1 0 0 0 0 31 35 1 0 0 0 0 31 51 1 0 0 0 0 32 33 1 0 0 0 0 32 36 1 0 0 0 0 32 52 1 0 0 0 0 33 37 1 0 0 0 0 33 53 1 0 0 0 0 34 54 1 0 0 0 0 35 38 1 1 0 0 0 35 55 1 0 0 0 0 36 56 1 0 0 0 0 37 39 1 6 0 0 0 37 57 1 0 0 0 0 38 58 1 0 0 0 0 38 59 1 0 0 0 0 39 60 1 0 0 0 0 39 61 1 0 0 0 0 40 44 1 0 0 0 0 41 45 1 0 0 0 0 42 66 1 0 0 0 0 43 67 1 0 0 0 0 44 46 2 0 0 0 0 45 47 2 0 0 0 0 48 68 1 0 0 0 0 49 69 1 0 0 0 0 M END > 71046394 > 1 > 1250 > 24 > 9 > 12 > AAADceB7/ANAAAAAAAAAAAAAAAAAAWLEiQAsWAAAAAAAAFgB/gAAHgAQCCAACBzhlwYF8L9MFxCgQQZhZICAgC0REKABUCAoVBCDWAJAyEAeRAgPAALTACDwMAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA== > [[[(2R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphinothioyl] [(2R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl hydrogen phosphate > [[[(2R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-2-oxolanyl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphinothioyl] [(2R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-2-oxolanyl]methyl hydrogen phosphate > [[[(2R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphinothioyl] [(2R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate > [[[(2R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphinothioyl] [(2R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate > [[[(2R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphinothioyl] [(2R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate > [[[(2R,5R)-5-adenin-9-yl-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-thiophosphoryl] [(2R,5R)-5-adenin-9-yl-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl hydrogen phosphate > InChI=1S/C20H27N10O15P3S/c21-15-9-17(25-3-23-15)29(5-27-9)19-13(33)11(31)7(42-19)1-40-46(35,36)44-48(39,49)45-47(37,38)41-2-8-12(32)14(34)20(43-8)30-6-28-10-16(22)24-4-26-18(10)30/h3-8,11-14,19-20,31-34H,1-2H2,(H,35,36)(H,37,38)(H,39,49)(H2,21,23,25)(H2,22,24,26)/t7-,8-,11?,12?,13?,14?,19-,20-,48?/m1/s1 > UZLKCBNUVOUREC-UYTPLZHDSA-N > -5.4 > 772.05909236 > C20H27N10O15P3S > 772.5 > C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)COP(=O)(O)OP(=S)(O)OP(=O)(O)OCC4C(C(C(O4)N5C=NC6=C(N=CN=C65)N)O)O)O)O)N > C1=NC(=C2C(=N1)N(C=N2)[C@H]3C(C([C@H](O3)COP(=O)(O)OP(=S)(O)OP(=O)(O)OC[C@@H]4C(C([C@@H](O4)N5C=NC6=C(N=CN=C65)N)O)O)O)O)N > 403 > 772.05909236 > 0 > 49 > 4 > 4 > 0 > 0 > 0 > 1 > -1 > 1 5 255 > 33 10 3 34 20 5 20 40 8 20 42 8 36 21 6 21 41 8 21 43 8 22 42 8 22 44 8 23 43 8 23 45 8 24 40 8 24 48 8 25 41 8 25 49 8 26 46 8 26 48 8 27 47 8 27 49 8 35 38 5 37 39 6 40 44 8 41 45 8 44 46 8 45 47 8 30 7 3 31 8 3 32 9 3 $$$$