72679293 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 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 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 4 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 5 5 6 6 7 8 8 9 10 11 11 12 13 13 14 14 15 16 16 17 18 18 19 19 20 21 23 24 27 29 29 29 30 30 30 31 31 31 32 32 32 33 33 34 34 35 35 36 36 37 37 38 38 39 39 40 40 41 41 42 42 43 43 44 44 44 45 45 45 46 46 47 47 47 48 48 48 49 49 49 50 50 50 51 51 52 52 53 53 54 54 55 56 57 57 57 58 58 59 59 60 61 61 62 62 63 63 63 64 64 65 65 66 67 67 68 68 69 70 71 72 73 74 75 76 77 78 79 80 84 85 87 88 7 12 21 22 10 15 23 25 9 17 24 26 20 27 28 51 55 53 56 49 59 60 50 57 63 66 61 52 113 54 114 62 58 117 68 64 119 65 120 67 122 123 124 137 55 69 71 56 70 72 60 73 76 66 77 79 71 74 72 75 69 84 76 78 70 85 73 87 79 80 77 88 81 84 82 85 83 87 81 128 129 82 130 131 86 88 83 133 134 86 135 136 51 52 89 53 54 90 62 91 55 92 61 93 56 94 95 96 58 59 97 60 98 67 99 100 101 102 103 104 64 68 105 65 106 66 107 108 109 110 111 112 74 75 115 116 78 81 82 118 80 83 121 86 125 126 127 132 1 1 1 2 1 1 1 2 1 1 1 2 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 2 1 2 1 2 1 2 1 2 1 2 1 2 1 2 1 1 2 1 2 1 2 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 1 1 1 1 1 2 2 1 1 2 1 2 1 1 1 1 49 7 51 52 89 3 1 50 9 53 54 90 3 1 51 5 49 62 91 3 1 52 13 49 55 92 3 1 53 6 50 61 93 3 1 54 14 50 56 94 3 1 55 5 29 52 95 3 1 56 6 30 54 96 3 1 57 10 58 59 97 3 1 58 16 57 60 98 3 1 59 8 57 67 99 3 1 60 8 31 58 100 3 1 63 11 64 68 105 3 1 64 18 63 65 106 3 1 65 19 64 66 107 3 1 66 11 32 65 108 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 14.4753 19.2439 10.7608 20.1395 16.7092 11.8072 15.4531 22.1673 11.5709 20.0539 7.2774 13.4975 14.1713 9.6887 18.4339 21.9399 9.9508 9.0342 6.9639 20.8099 14.6849 14.2657 19.8303 11.3472 18.6575 10.1744 20.4469 19.1617 15.447 10.1447 23.5541 5.6882 15.447 9.4951 13.6348 24.948 8.5654 24.2912 4.1575 5.3139 12.7687 7.1676 26.0232 13.6348 7.3546 3.6197 26.8892 2.4608 15.7605 11.4681 16.711 15.1713 12.2124 10.6029 15.7577 10.8125 20.9668 21.8336 21.173 22.5756 13.1901 17.521 8.2279 8.2262 7.2746 6.6882 20.5026 9.038 14.5008 9.1559 16.0306 10.3539 24.2912 14.5008 8.7524 23.9593 5.106 25.1572 5.1032 4.155 13.6348 7.7582 26.0232 12.7687 7.5712 3.4118 25.1572 4.5708 16.1996 12.0465 17.2629 14.8908 12.6034 10.5694 16.1953 11.0357 20.9354 21.3143 21.3942 22.7371 13.8043 13.2129 17.8686 17.0758 8.132 8.7791 6.6621 6.4077 20.1217 19.9546 9.3856 8.5927 13.8622 9.6228 16.6506 10.9211 22.5067 23.6493 8.9683 6.3573 5.2948 15.2749 19.5771 11.0941 12.2318 7.205 25.1572 13.0978 14.1717 6.7383 7.7208 4.6997 27.4262 26.8892 2 2.3318 20.0312 0.7914 0.084 -0.0867 -3.152 -1.6804 3.0764 0.5818 -0.8227 0.4997 0.6704 -0.5405 1.001 -1.1761 1.5907 -0.5024 1.7549 -0.6731 -2.4404 -3.1091 -2.41 1.7692 -0.1864 -0.726 -0.8968 0.894 0.7233 -4.1036 -2.9424 -2.9383 3.7179 0.2964 -1.3468 -4.5478 5.1905 -2.7431 1.1011 2.8079 -1.3707 -1.8441 0.4371 -4.2431 3.8308 -1.3707 -5.7431 5.5527 0.7972 0.1293 -0.49 -0.3698 1.4944 -0.6805 -1.1778 2.1622 1.9958 -1.9878 2.9736 0.2621 0.7606 -0.7164 0.0901 1.9526 -0.0941 -0.8512 -1.8512 -2.1586 -1.3485 -1.4584 -0.2648 -3.2431 3.6149 -3.7431 4.6898 -0.3707 -4.2431 4.5298 1.2042 -0.541 0.1293 -2.1505 -0.8501 -4.7431 4.6378 -0.3707 -3.2431 2.9159 -0.1809 -1.8707 1.1062 0.0679 1.2712 -0.9629 -0.6249 2.6434 1.3768 -2.427 3.5521 0.8813 1.0991 -1.2956 0.6887 2.0378 2.5722 0.4193 0.3374 -0.2386 -1.5707 -2.2545 -0.7956 -0.9692 -1.7486 0.2486 0.1667 -0.6386 0.9742 -3.7431 4.94 2.0061 1.7411 -3.0569 -3.2369 -2.7402 1.9598 -1.292 -1.4627 -2.9331 2.4156 -2.4907 -6.0531 -6.0531 5.6197 6.0531 1.7127 -0.1807 0.7493 -0.0751 -1.0964 -4.5636 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 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 8 8 8 8 8 8 8 8 29 29 30 30 31 31 32 32 33 33 34 34 35 35 36 36 37 37 38 38 39 39 40 40 41 41 42 42 43 43 46 46 49 50 51 52 53 54 55 56 57 58 59 60 63 64 65 66 69 70 73 74 75 77 78 80 69 71 70 72 73 76 77 79 71 74 72 75 69 84 76 78 70 85 73 87 79 80 77 88 81 84 82 85 83 87 86 88 7 9 62 13 61 14 29 30 10 16 67 31 68 18 19 32 74 75 78 81 82 80 83 86 1 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2600 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 40 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 13 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 [5-(6-aminopurin-9-yl)-3-[[5-(6-aminopurin-9-yl)-3-[[5-(6-aminopurin-9-yl)-3-[[5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-4-hydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-4-hydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-4-hydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-oxo-phosphonium IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [5-(6-aminopurin-9-yl)-3-[[5-(6-aminopurin-9-yl)-3-[[5-(6-aminopurin-9-yl)-3-[[5-(6-aminopurin-9-yl)-3,4-dihydroxy-2-oxolanyl]methoxy-hydroxyphosphoryl]oxy-4-hydroxy-2-oxolanyl]methoxy-hydroxyphosphoryl]oxy-4-hydroxy-2-oxolanyl]methoxy-hydroxyphosphoryl]oxy-4-hydroxy-2-oxolanyl]methoxy-hydroxy-oxophosphonium IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [5-(6-aminopurin-9-yl)-3-[[5-(6-aminopurin-9-yl)-3-[[5-(6-aminopurin-9-yl)-3-[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxyoxolan-2-yl]methoxy-hydroxy-oxophosphanium IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [5-(6-aminopurin-9-yl)-3-[[5-(6-aminopurin-9-yl)-3-[[5-(6-aminopurin-9-yl)-3-[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxyoxolan-2-yl]methoxy-hydroxy-oxophosphanium IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [5-(6-aminopurin-9-yl)-3-[[5-(6-aminopurin-9-yl)-3-[[5-(6-aminopurin-9-yl)-3-[[5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-4-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-4-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-4-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-oxidanylidene-phosphanium IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [5-adenin-9-yl-3-[[5-adenin-9-yl-3-[[5-adenin-9-yl-3-[(5-adenin-9-yl-3,4-dihydroxy-tetrahydrofuran-2-yl)methoxy-hydroxy-phosphoryl]oxy-4-hydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-4-hydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-4-hydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-keto-phosphonium InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C40H48N20O24P4/c41-29-17-33(49-5-45-29)57(9-53-17)37-22(62)21(61)13(78-37)2-75-86(68,69)83-27-15(80-39(24(27)64)59-11-55-19-31(43)47-7-51-35(19)59)4-77-88(72,73)84-28-16(81-40(25(28)65)60-12-56-20-32(44)48-8-52-36(20)60)3-76-87(70,71)82-26-14(1-74-85(66)67)79-38(23(26)63)58-10-54-18-30(42)46-6-50-34(18)58/h5-16,21-28,37-40,61-65H,1-4H2,(H11-,41,42,43,44,45,46,47,48,49,50,51,52,66,67,68,69,70,71,72,73)/p+1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 TYSSZQCBWLJJKZ-UHFFFAOYSA-O Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 -10 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1317.21790550 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C40H49N20O24P4+ Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1317.8 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)OC4C(OC(C4O)N5C=NC6=C(N=CN=C65)N)COP(=O)(O)OC7C(OC(C7O)N8C=NC9=C(N=CN=C98)N)COP(=O)(O)OC1C(OC(C1O)N1C=NC2=C(N=CN=C21)N)CO[P+](=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)C3C(C(C(O3)COP(=O)(O)OC4C(OC(C4O)N5C=NC6=C(N=CN=C65)N)COP(=O)(O)OC7C(OC(C7O)N8C=NC9=C(N=CN=C98)N)COP(=O)(O)OC1C(OC(C1O)N1C=NC2=C(N=CN=C21)N)CO[P+](=O)O)O)O)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 630 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1317.21790550 88 16 0 16 0 0 0 0 1 -1