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1 1 1 1 2 2 1 2 2 1 1 1 1 54 10 60 57 94 2 1 55 11 61 56 95 2 1 56 14 58 55 96 2 1 57 15 54 59 97 1 1 58 6 56 70 98 1 1 59 7 57 71 99 1 1 60 7 34 54 100 1 1 61 6 35 55 101 1 1 62 12 67 63 102 2 1 63 19 68 62 103 2 1 64 17 69 65 104 2 1 65 20 64 66 105 1 1 66 9 65 72 106 1 1 67 8 36 62 107 1 1 68 8 63 73 108 1 1 69 9 37 64 109 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 9.0748 7.7646 14.6459 10.9066 19.5663 6.0834 12.1112 17.9776 10.5645 9.5733 6.8503 15.4559 8.5763 8.4646 10.8551 13.8358 11.4051 8.6788 15.9045 9.2411 19.0678 8.2079 7.3594 15.2323 9.9416 8.1698 14.0595 10.4081 11.7735 10.0397 20.0648 20.4332 18.6994 10.849 4.9644 17.3419 12.2866 10.849 3.3637 17.0073 9.0367 5.348 13.6776 19.1551 13.0294 8.1707 3.9467 19.6904 14.7614 9.0367 2.3644 18.5314 15.6222 10.5733 6.7441 7.4861 11.1624 7.0778 12.113 11.1596 5.8772 16.3687 16.575 10.9036 9.9089 9.6993 17.2356 17.5693 11.3088 7.5763 12.923 8.7851 18.0678 9.9028 4.7602 11.4326 4.103 18.2041 13.0259 16.6037 9.9028 3.7657 12.6886 17.9962 13.8902 9.0367 3.359 18.7393 14.7579 8.1707 4.9413 19.8983 13.8971 10.2927 6.2247 7.8754 11.6016 6.7392 12.6649 11.5973 5.3947 16.3374 15.9764 10.5669 10.1321 9.6658 17.8148 18.1885 11.4682 6.9933 7.6829 13.2706 12.4778 8.6361 8.1665 17.4848 18.1744 8.6572 11.2707 12.0526 4.0382 16.0951 9.4337 15.9973 12.3767 7.6715 7.7247 14.9791 7.6338 5.3057 10.7191 11.7746 20.4879 13.8993 8.4998 9.5737 2.1122 2 18.9921 17.9417 16.1602 15.6201 20.6848 20.9696 -2.4975 2.2208 -2.1043 6.8381 -4.7465 -0.6557 -3.8688 -2.0982 3.5239 -3.3644 1.8156 -1.5179 -1.6306 0.3571 -1.6065 -2.6907 5.9712 2.626 -3.6467 5.7475 -3.8796 -2.996 3.135 -2.9143 -1.999 1.3065 -1.2943 7.705 7.3366 6.3396 -5.6134 -4.248 -5.245 -5.1266 0.7311 -0.4334 3.9822 -6.7361 0.8993 1.1409 -4.9314 2.513 3.1726 -0.2476 5.6467 -6.4314 3.5311 1.3997 5.6407 -7.9314 2.8266 2.6868 4.1377 -3.3661 0.8213 0.1509 -2.5581 -0.762 -2.8688 -4.1761 0.3228 -1.9262 -2.9047 5.106 5.0032 4.0254 -1.4277 -3.011 4.1918 -1.6288 -2.2824 3.6203 -3.8779 -5.4314 1.704 -5.9314 0.2348 0.0614 4.6467 0.2324 -6.4314 1.8085 3.073 1.0396 4.1437 -6.9314 2.7221 1.7087 4.6407 -5.4314 3.4266 0.4215 6.1437 -2.8132 1.1599 -0.3316 -2.1204 -1.2814 -3.1512 -4.6153 -0.0665 -1.307 -2.7432 5.6266 5.5817 3.4064 -1.2065 -2.9796 3.5926 -1.8399 -2.2396 -1.769 -1.8509 4.2221 3.5781 -4.0889 -4.4886 0.9464 -1.1465 -5.9314 -0.3818 -4.2367 6.3368 0.1035 2.5371 -2.685 3.636 -3.4803 -5.1214 3.9282 8.2414 7.9566 0.2299 6.7637 -8.2414 -8.2414 3.393 2.325 3.1017 2.8784 4.4459 3.5177 -5.6145 -4.5589 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 6 6 5 6 5 5 5 5 5 6 5 5 6 6 6 6 8 8 8 8 8 8 8 8 34 34 35 35 36 36 37 37 38 38 39 39 40 40 41 41 42 42 43 43 44 44 45 45 46 46 47 47 48 48 49 49 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 74 75 78 79 81 82 84 85 74 76 75 77 78 80 79 83 76 81 77 82 80 84 74 90 75 91 83 85 78 92 79 93 86 90 87 91 88 92 89 93 10 11 14 15 70 71 34 35 12 19 17 20 72 36 73 37 81 82 84 85 86 87 88 89 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2850 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 44 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 15 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 24 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07FFE03800000000000000000000000000162C58B122C58B160000000005801FE00001E0010082000081CE1970605F0BF4C1710A0410661648080802D1110A001502028541083580240C8401E44080F0002D30020F030020000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-5-[[[(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(phosphonooxymethyl)tetrahydrofuran-3-yl]oxy-hydroxy-phosphoryl]oxymethyl]-4-hydroxy-tetrahydrofuran-3-yl]oxy-hydroxy-phosphoryl]oxymethyl]-4-hydroxy-tetrahydrofuran-3-yl] [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-phosphonooxy-tetrahydrofuran-2-yl]methyl hydrogen phosphate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-5-[[[(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(phosphonooxymethyl)-3-oxolanyl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxy-3-oxolanyl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxy-3-oxolanyl] [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-phosphonooxy-2-oxolanyl]methyl hydrogen phosphate IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(2<I>R</I>,3<I>R</I>,4<I>S</I>,5<I>R</I>)-2-(6-aminopurin-9-yl)-5-[[[(2<I>R</I>,3<I>R</I>,4<I>R</I>,5<I>R</I>)-2-(6-aminopurin-9-yl)-5-[[[(2<I>R</I>,3<I>R</I>,4<I>S</I>,5<I>R</I>)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] [(2<I>R</I>,3<I>R</I>,4<I>R</I>,5<I>R</I>)-5-(6-aminopurin-9-yl)-3-hydroxy-4-phosphonooxyoxolan-2-yl]methyl hydrogen phosphate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-5-[[[(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-phosphonooxyoxolan-2-yl]methyl hydrogen phosphate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-5-[[[(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-4-oxidanyl-5-(phosphonooxymethyl)oxolan-3-yl]oxy-oxidanyl-phosphoryl]oxymethyl]-4-oxidanyl-oxolan-3-yl]oxy-oxidanyl-phosphoryl]oxymethyl]-4-oxidanyl-oxolan-3-yl] [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-oxidanyl-4-phosphonooxy-oxolan-2-yl]methyl hydrogen phosphate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(2R,3R,4S,5R)-2-adenin-9-yl-5-[[[(2R,3R,4R,5R)-2-adenin-9-yl-5-[[[(2R,3R,4S,5R)-2-adenin-9-yl-4-hydroxy-5-(phosphonooxymethyl)tetrahydrofuran-3-yl]oxy-hydroxy-phosphoryl]oxymethyl]-4-hydroxy-tetrahydrofuran-3-yl]oxy-hydroxy-phosphoryl]oxymethyl]-4-hydroxy-tetrahydrofuran-3-yl] [(2R,3R,4R,5R)-5-adenin-9-yl-3-hydroxy-4-phosphonooxy-tetrahydrofuran-2-yl]methyl hydrogen phosphate InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C40H51N20O28P5/c41-29-17-33(49-5-45-29)57(9-53-17)37-25(85-90(68,69)70)21(61)14(82-37)2-78-91(71,72)87-27-23(63)16(84-39(27)59-11-55-19-31(43)47-7-51-35(19)59)4-80-93(75,76)88-28-24(64)15(83-40(28)60-12-56-20-32(44)48-8-52-36(20)60)3-79-92(73,74)86-26-22(62)13(1-77-89(65,66)67)81-38(26)58-10-54-18-30(42)46-6-50-34(18)58/h5-16,21-28,37-40,61-64H,1-4H2,(H,71,72)(H,73,74)(H,75,76)(H2,41,45,49)(H2,42,46,50)(H2,43,47,51)(H2,44,48,52)(H2,65,66,67)(H2,68,69,70)/t13-,14-,15-,16-,21-,22+,23+,24-,25-,26-,27-,28-,37-,38-,39-,40-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 ARWCLLJIZYWWEN-HZZVUBJWSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 -12.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1414.1869760 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C40H51N20O28P5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1414.8 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)COP(=O)(O)O)O)OP(=O)(O)OCC4C(C(C(O4)N5C=NC6=C(N=CN=C65)N)OP(=O)(O)OCC7C(C(C(O7)N8C=NC9=C(N=CN=C98)N)OP(=O)(O)OCC1C(C(C(O1)N1C=NC2=C(N=CN=C21)N)OP(=O)(O)O)O)O)O)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@H]([C@H](O3)COP(=O)(O)O)O)OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=NC6=C(N=CN=C65)N)OP(=O)(O)OC[C@@H]7[C@@H]([C@H]([C@@H](O7)N8C=NC9=C(N=CN=C98)N)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N1C=NC2=C(N=CN=C21)N)OP(=O)(O)O)O)O)O)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 697 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1414.1869760 93 16 16 0 0 0 0 0 1 -1