440210 -OEChem-05062419122D 86 91 0 1 0 0 0 0 0999 V2000 15.3667 1.5701 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 8.4752 0.8578 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 13.6438 1.3920 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 10.1980 1.0359 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 11.9209 1.2139 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 18.8501 2.0239 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9405 -0.9066 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.1635 4.5924 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.0933 3.9237 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4026 -0.4023 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6844 1.3556 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.1767 2.1565 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6651 0.2714 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.5566 0.9837 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2852 1.4442 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.9530 0.7600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0615 0.0478 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.7803 2.3801 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8888 1.6678 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.7309 1.8003 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1109 0.6276 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0521 2.3048 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6063 1.9487 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.2355 0.4792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7897 0.1230 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5073 0.4039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3345 2.0240 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.4393 2.8301 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -2.1645 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21.9682 2.3275 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -3.7740 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.8197 4.6127 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.9693 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 22.5152 4.9670 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.4693 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.6697 3.6758 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.9693 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.8529 3.6419 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 17.9013 3.3345 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4026 -0.4040 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9917 0.4040 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 19.4393 2.8319 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9889 -1.2140 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 17.8996 2.3345 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.9422 0.0934 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 17.0895 1.7481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7523 0.6797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.0243 3.6338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.4693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.0215 2.0244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 -2.9693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.9742 3.3216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.4693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.7197 3.9881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.9693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.5652 5.2793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.4693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.4654 3.7378 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.3484 3.0540 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1220 0.1489 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4309 0.8417 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.7198 2.2790 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4266 -1.6532 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.9955 1.7220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4942 -0.1891 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.7419 1.2347 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.5348 1.3167 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0999 1.1931 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3070 1.1112 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.7495 5.0539 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.1592 4.5402 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0935 0.1352 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1000 1.8156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.8278 1.4354 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8819 -2.9693 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21.4384 5.8862 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.1593 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 24.1319 4.0891 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.7965 3.0689 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -5.2793 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -5.2793 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.6999 0.1941 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8084 -0.5182 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6885 2.8071 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2428 2.4509 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2541 -0.1621 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 14 1 0 0 0 0 1 16 1 0 0 0 0 1 18 2 0 0 0 0 2 13 1 0 0 0 0 2 15 1 0 0 0 0 2 17 1 0 0 0 0 2 19 2 0 0 0 0 3 14 1 0 0 0 0 3 20 1 0 0 0 0 3 22 1 0 0 0 0 3 24 2 0 0 0 0 4 15 1 0 0 0 0 4 21 1 0 0 0 0 4 23 1 0 0 0 0 4 25 2 0 0 0 0 5 20 1 0 0 0 0 5 21 1 0 0 0 0 5 26 1 0 0 0 0 5 27 2 0 0 0 0 6 42 1 0 0 0 0 6 44 1 0 0 0 0 7 43 1 0 0 0 0 7 45 1 0 0 0 0 38 8 1 1 0 0 0 8 70 1 0 0 0 0 39 9 1 1 0 0 0 9 71 1 0 0 0 0 40 10 1 6 0 0 0 10 72 1 0 0 0 0 41 11 1 6 0 0 0 11 73 1 0 0 0 0 12 46 1 0 0 0 0 13 47 1 0 0 0 0 16 82 1 0 0 0 0 17 83 1 0 0 0 0 22 84 1 0 0 0 0 23 85 1 0 0 0 0 26 86 1 0 0 0 0 42 28 1 6 0 0 0 28 48 1 0 0 0 0 28 50 1 0 0 0 0 43 29 1 1 0 0 0 29 49 1 0 0 0 0 29 51 1 0 0 0 0 30 50 2 0 0 0 0 30 52 1 0 0 0 0 31 51 2 0 0 0 0 31 53 1 0 0 0 0 32 48 2 0 0 0 0 32 56 1 0 0 0 0 33 49 2 0 0 0 0 33 57 1 0 0 0 0 34 54 1 0 0 0 0 34 56 2 0 0 0 0 35 55 1 0 0 0 0 35 57 2 0 0 0 0 36 54 1 0 0 0 0 36 78 1 0 0 0 0 36 79 1 0 0 0 0 37 55 1 0 0 0 0 37 80 1 0 0 0 0 37 81 1 0 0 0 0 38 39 1 0 0 0 0 38 42 1 0 0 0 0 38 58 1 0 0 0 0 39 44 1 0 0 0 0 39 59 1 0 0 0 0 40 41 1 0 0 0 0 40 43 1 0 0 0 0 40 60 1 0 0 0 0 41 45 1 0 0 0 0 41 61 1 0 0 0 0 42 62 1 0 0 0 0 43 63 1 0 0 0 0 44 46 1 6 0 0 0 44 64 1 0 0 0 0 45 47 1 1 0 0 0 45 65 1 0 0 0 0 46 66 1 0 0 0 0 46 67 1 0 0 0 0 47 68 1 0 0 0 0 47 69 1 0 0 0 0 48 52 1 0 0 0 0 49 53 1 0 0 0 0 50 74 1 0 0 0 0 51 75 1 0 0 0 0 52 54 2 0 0 0 0 53 55 2 0 0 0 0 56 76 1 0 0 0 0 57 77 1 0 0 0 0 M END > 440210 > 1 > 1580 > 30 > 11 > 16 > AAADceB7/gOAAAAAAAAAAAAAAAAAAWLEiQAsWAAAAAAAAFgB/gAAHgAQCCAACBzhlwYF8L9MFxCgQQZhZICAgC0REKABUCAoVBCDWAJAyEAeRAgPAALTACDwMAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA== > bis[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl] hydrogen phosphate > bis[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-2-oxolanyl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate > bis[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate > bis[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate > bis[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl] hydrogen phosphate > bis[[[(2R,3S,4R,5R)-5-adenin-9-yl-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl] hydrogen phosphate > InChI=1S/C20H29N10O22P5/c21-15-9-17(25-3-23-15)29(5-27-9)19-13(33)11(31)7(47-19)1-45-53(35,36)49-55(39,40)51-57(43,44)52-56(41,42)50-54(37,38)46-2-8-12(32)14(34)20(48-8)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,39,40)(H,41,42)(H,43,44)(H2,21,23,25)(H2,22,24,26)/t7-,8-,11-,12-,13-,14-,19-,20-/m1/s1 > OIMACDRJUANHTJ-XPWFQUROSA-N > -9.4 > 916.01459758 > C20H29N10O22P5 > 916.4 > C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(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]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=NC6=C(N=CN=C65)N)O)O)O)O)N > 481 > 916.01459758 > 0 > 57 > 8 > 0 > 0 > 0 > 0 > 1 > 9 > 1 5 255 > 40 10 6 41 11 6 42 28 6 28 48 8 28 50 8 43 29 5 29 49 8 29 51 8 30 50 8 30 52 8 31 51 8 31 53 8 32 48 8 32 56 8 33 49 8 33 57 8 34 54 8 34 56 8 35 55 8 35 57 8 44 46 6 45 47 5 48 52 8 49 53 8 52 54 8 53 55 8 38 8 5 39 9 5 $$$$