46877368 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 15 15 15 15 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 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 6 6 7 7 8 9 10 11 11 12 12 13 14 14 15 16 16 17 18 18 19 19 20 21 22 24 27 28 30 30 30 31 31 31 32 32 32 33 33 33 34 34 35 35 36 36 37 37 38 38 38 39 39 40 40 40 41 41 42 42 42 43 43 44 44 45 45 45 46 46 47 47 48 48 49 49 49 50 50 50 51 51 51 52 52 53 53 53 54 54 54 55 55 56 56 56 57 58 58 59 59 60 60 61 62 62 62 63 63 64 65 65 66 66 67 67 68 68 68 69 69 70 70 71 72 72 73 73 74 75 78 80 81 82 83 85 89 90 92 93 8 13 21 23 10 15 22 25 9 17 24 26 20 27 28 29 57 58 60 61 64 65 54 56 62 68 71 55 118 66 59 119 67 63 120 73 69 121 70 122 72 123 128 129 144 145 57 74 76 61 75 77 64 78 79 71 83 84 76 80 77 81 79 82 74 89 76 124 125 75 90 77 126 127 78 92 79 130 131 84 85 83 93 84 134 135 86 89 87 90 88 92 86 137 138 87 139 140 88 142 143 91 93 91 146 147 55 57 94 58 95 59 61 96 97 67 98 60 99 66 100 101 63 64 102 65 103 104 72 105 106 107 108 109 69 73 110 70 111 71 112 113 114 115 116 117 80 81 82 86 87 88 85 91 132 133 136 141 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 2 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 1 2 1 1 1 1 54 8 57 55 94 2 1 55 12 54 58 95 1 1 56 9 61 59 96 2 1 57 5 30 54 97 3 1 58 5 55 67 98 1 1 59 14 56 60 99 1 1 60 6 59 66 100 1 1 61 6 31 56 101 3 1 62 10 64 63 102 2 1 63 16 62 65 103 1 1 64 7 32 62 104 3 1 65 7 63 72 105 1 1 68 11 69 73 110 1 1 69 18 70 68 111 2 1 70 19 71 69 112 2 1 71 11 33 70 113 3 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 13.2099 8.9463 17.0537 3.4152 9.9497 16.7115 6.2613 12.2956 17.5522 8.639 16.9665 12.2994 14.1241 15.3881 9.2537 7.0197 16.5552 14.8934 14.4448 4.3294 13.615 7.9947 12.8047 17.9206 9.8979 16.1868 2.501 3.01 3.8204 10.2254 18.4336 7.7575 16.3308 10.2254 19.8247 8.9573 8.4131 11.809 19.1764 18.3326 6.404 9.413 15.9961 18.144 14.6144 7.5471 20.9084 6.9449 8.4131 21.7693 8.6404 18.6792 17.5203 11.4876 11.4894 17.0507 10.536 10.5388 16.056 15.8464 17.4558 7.6612 6.9169 7.256 6.0517 14.9321 10.2315 16.5582 15.5638 15.3576 16.2245 5.1374 17.0567 9.2792 19.1729 10.809 18.8356 7.354 8.7464 9.2792 20.0372 8.0994 17.1929 15.5926 16.985 8.4131 20.905 7.8949 7.5471 20.0442 17.7282 6.1995 18.8871 11.3896 12.0413 17.6698 9.9235 9.9266 16.2792 15.8129 17.6153 8.0522 7.4953 6.9192 5.5706 14.4854 15.2779 10.8456 10.2542 17.1774 15.785 15.3262 16.8037 4.6907 5.4833 17.5309 17.5323 12.2357 15.5807 6.5174 14.2872 13.9426 14.2315 12.119 12.119 18.6407 17.7126 7.8648 17.9216 10.0199 9.2193 7.0102 20.0463 14.1996 14.4229 5.6105 7.8762 8.9501 22.3073 21.7671 19.4768 8.5135 9.2293 2 2.3936 17.981 16.9306 -3.7784 -0.1709 -0.7446 0.6028 -3.0917 -4.0588 1.8017 -4.1836 -1.6115 0.7807 2.7672 -2.008 -3.3732 -1.8352 -1.1225 -0.6723 0.1223 1.2186 3.3474 1.0079 -4.6927 -0.4783 -2.8642 -0.2461 0.1364 -1.2431 0.1976 1.517 -0.3114 -4.8523 -3.6005 2.7697 4.4319 -6.4617 -4.4101 3.8425 -4.657 -5.657 -1.936 -5.374 3.9905 2.1256 6.0062 4.6177 4.8898 -6.157 -1.942 5.6359 -7.657 -3.445 5.9901 6.265 7.5521 -3.5944 -2.5944 -2.4767 -3.9017 -2.2837 -2.5795 -3.5573 -3.3909 0.9903 0.3224 1.9045 0.8239 -3.9624 -1.3321 1.8543 1.9606 2.9391 3.4376 0.4188 0.9874 -5.157 -2.936 -5.657 -4.5097 3.6782 2.871 -6.157 -3.439 4.3447 4.9267 5.0977 5.9048 -6.657 -2.942 5.3236 -5.157 -1.439 6.574 4.9693 5.2868 -4.2066 -2.8768 -2.5102 -3.9977 -2.1857 -2.0011 -4.1764 -3.9901 1.4714 0.0992 2.4251 1.2149 -4.3923 -4.477 -1.2469 -0.7125 1.8857 1.3814 3.5583 3.6588 -0.0111 -0.0958 0.5881 1.3851 -1.3913 -1.2459 -1.0358 1.3485 2.9838 -4.7585 -6.1939 -5.1201 -5.912 -5.3719 -1.0845 0.3739 2.2524 1.5366 -4.847 -0.819 5.3506 4.3001 5.163 -7.967 -7.967 -3.1368 -4.065 5.0952 6.597 5.7965 0.5629 1.5829 7.967 7.7437 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 5 5 5 3 6 5 6 3 6 6 3 5 6 5 5 3 8 8 8 8 8 8 8 8 30 30 31 31 32 32 33 33 34 34 35 35 36 36 37 37 39 39 41 41 43 43 44 44 46 46 47 47 48 48 52 52 54 55 56 57 58 59 60 61 62 63 64 65 68 69 70 71 74 75 78 80 81 82 83 85 74 76 75 77 78 79 83 84 76 80 77 81 79 82 74 89 75 90 78 92 84 85 83 93 86 89 87 90 88 92 91 93 8 12 9 30 67 14 66 31 10 16 32 72 73 18 19 33 80 81 82 86 87 88 85 91 0 Compound Canonicalized 5 2010.09.10 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2810 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 45 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 18 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 22 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,4R)-5-(6,8-diaminopurin-9-yl)-4-[[(2R,3R,4R)-5-(6,8-diaminopurin-9-yl)-4-[[(2R,3S,4R)-5-(6,8-diaminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-3-hydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-3-hydroxy-tetrahydrofuran-2-yl]methyl [(3R,4R,5R)-2-(6,8-diaminopurin-9-yl)-4-hydroxy-5-(phosphonooxymethyl)tetrahydrofuran-3-yl] hydrogen phosphate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(2R,3R,4R)-5-(6,8-diamino-9-purinyl)-4-[[(2R,3R,4R)-5-(6,8-diamino-9-purinyl)-4-[[(2R,3S,4R)-5-(6,8-diamino-9-purinyl)-3,4-dihydroxy-2-oxolanyl]methoxy-hydroxyphosphoryl]oxy-3-hydroxy-2-oxolanyl]methoxy-hydroxyphosphoryl]oxy-3-hydroxy-2-oxolanyl]methyl [(3R,4R,5R)-2-(6,8-diamino-9-purinyl)-4-hydroxy-5-(phosphonooxymethyl)-3-oxolanyl] 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>R</I>)-5-(6,8-diaminopurin-9-yl)-4-[[(2<I>R</I>,3<I>R</I>,4<I>R</I>)-5-(6,8-diaminopurin-9-yl)-4-[[(2<I>R</I>,3<I>S</I>,4<I>R</I>)-5-(6,8-diaminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-hydroxyoxolan-2-yl]methyl [(3<I>R</I>,4<I>R</I>,5<I>R</I>)-2-(6,8-diaminopurin-9-yl)-4-hydroxy-5-(phosphonooxymethyl)oxolan-3-yl] hydrogen phosphate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(2R,3R,4R)-5-(6,8-diaminopurin-9-yl)-4-[[(2R,3R,4R)-5-(6,8-diaminopurin-9-yl)-4-[[(2R,3S,4R)-5-(6,8-diaminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-hydroxyoxolan-2-yl]methyl [(3R,4R,5R)-2-(6,8-diaminopurin-9-yl)-4-hydroxy-5-(phosphonooxymethyl)oxolan-3-yl] hydrogen phosphate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(2R,3R,4R)-5-[6,8-bis(azanyl)purin-9-yl]-4-[[(2R,3R,4R)-5-[6,8-bis(azanyl)purin-9-yl]-4-[[(2R,3S,4R)-5-[6,8-bis(azanyl)purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-3-oxidanyl-oxolan-2-yl]methyl [(3R,4R,5R)-2-[6,8-bis(azanyl)purin-9-yl]-4-oxidanyl-5-(phosphonooxymethyl)oxolan-3-yl] hydrogen phosphate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(2R,3R,4R)-5-(6,8-diaminopurin-9-yl)-4-[[(2R,3R,4R)-5-(6,8-diaminopurin-9-yl)-4-[[(2R,3S,4R)-5-(6,8-diaminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-3-hydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-3-hydroxy-tetrahydrofuran-2-yl]methyl [(3R,4R,5R)-2-(6,8-diaminopurin-9-yl)-4-hydroxy-5-(phosphonooxymethyl)tetrahydrofuran-3-yl] hydrogen phosphate InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C40H54N24O25P4/c41-25-13-29(53-5-49-25)61(37(45)57-13)33-21(69)17(65)9(83-33)2-80-91(73,74)88-23-19(67)11(85-35(23)63-31-15(59-39(63)47)27(43)51-7-55-31)4-82-93(77,78)89-24-20(68)12(86-36(24)64-32-16(60-40(64)48)28(44)52-8-56-32)3-81-92(75,76)87-22-18(66)10(1-79-90(70,71)72)84-34(22)62-30-14(58-38(62)46)26(42)50-6-54-30/h5-12,17-24,33-36,65-69H,1-4H2,(H2,45,57)(H2,46,58)(H2,47,59)(H2,48,60)(H,73,74)(H,75,76)(H,77,78)(H2,41,49,53)(H2,42,50,54)(H2,43,51,55)(H2,44,52,56)(H2,70,71,72)/t9-,10-,11-,12-,17-,18-,19-,20-,21-,22-,23-,24-,33?,34?,35?,36?/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 VESGXLGTCAYMQV-XQUJPFHHSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 -12.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1394.2642413 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C40H54N24O25P4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1394.9 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=NC(=C2C(=N1)N(C(=N2)N)C3C(C(C(O3)COP(=O)(O)OC4C(C(OC4N5C6=NC=NC(=C6N=C5N)N)COP(=O)(O)OC7C(C(OC7N8C9=NC=NC(=C9N=C8N)N)COP(=O)(O)OC1C(C(OC1N1C2=NC=NC(=C2N=C1N)N)COP(=O)(O)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)N)C3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O[C@@H]4[C@@H]([C@H](OC4N5C6=NC=NC(=C6N=C5N)N)COP(=O)(O)O[C@@H]7[C@@H]([C@H](OC7N8C9=NC=NC(=C9N=C8N)N)COP(=O)(O)O[C@@H]1[C@@H]([C@H](OC1N1C2=NC=NC(=C2N=C1N)N)COP(=O)(O)O)O)O)O)O)O)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 755 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1394.2642413 93 16 12 4 0 0 0 0 1 -1