18293373 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 16 16 16 16 16 15 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 8 8 8 8 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 16 17 18 19 20 21 21 22 23 24 25 25 26 27 28 28 29 30 31 32 32 33 34 35 36 37 38 39 40 40 40 41 41 41 42 42 42 43 43 43 44 44 44 45 45 45 46 46 47 47 48 48 49 49 50 50 51 51 52 52 52 53 53 53 54 54 54 55 55 55 56 56 56 57 57 57 58 58 58 59 59 59 60 60 61 61 62 62 62 63 63 63 64 64 64 65 65 66 66 66 67 67 68 69 70 70 70 71 71 71 72 73 74 74 75 75 76 76 76 77 77 78 78 79 79 80 80 80 81 82 82 82 83 83 84 84 84 85 86 86 87 87 88 88 89 89 92 92 93 93 96 96 97 97 98 98 100 100 101 101 104 104 108 108 110 110 6 7 8 9 10 15 19 27 16 22 29 17 20 30 18 26 31 23 24 33 60 68 61 69 65 72 67 73 58 59 62 66 74 75 79 81 77 76 78 82 85 86 158 83 159 160 161 167 87 168 170 90 91 94 95 99 105 68 88 90 69 89 91 72 92 94 73 93 95 81 96 99 85 104 105 90 102 91 103 94 106 95 107 99 109 105 111 102 173 174 103 175 176 106 177 178 107 179 180 109 181 182 111 183 184 60 63 112 61 64 113 75 114 74 115 65 70 116 68 117 118 69 119 120 78 121 67 71 122 77 123 124 125 72 126 127 73 128 129 130 131 132 133 134 135 79 80 136 137 138 139 140 87 141 81 142 143 144 83 86 145 84 146 85 147 148 149 150 151 152 153 97 154 98 155 100 156 101 157 108 162 102 163 103 164 106 165 107 166 110 169 109 171 111 172 2 2 2 2 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 2 2 2 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 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 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 1 1 1 1 1 1 1 1 2 1 1 1 1 1 58 15 60 63 112 3 1 59 16 61 64 113 3 1 60 11 58 75 114 3 1 61 12 59 74 115 3 1 62 17 65 70 116 3 1 65 13 62 78 121 3 1 66 18 67 71 122 3 1 67 14 66 77 123 3 1 68 11 40 63 124 3 1 69 12 41 64 125 3 1 72 13 42 70 130 3 1 73 14 43 71 131 3 1 76 23 79 80 136 3 1 79 21 76 87 141 3 1 81 21 44 80 144 3 1 82 25 83 86 145 3 1 83 28 82 84 146 3 1 85 25 45 84 149 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 17.523 12.9681 21.3619 9.875 23.1139 17.4185 13.6373 22.1709 9.9795 24.0275 20.3098 14.3416 25.2313 12.4634 18.413 14.3804 22.7587 10.974 16.4239 21.5831 25.7037 12.8941 24.941 24.4342 6.9146 8.985 17.3139 7.4904 14.3064 22.9799 10.084 27.6342 23.6208 21.2328 13.7793 25.3359 9.6478 25.7092 4.269 19.5008 12.6203 26.2019 11.342 24.2092 5.135 20.3668 12.0851 27.0679 10.183 24.2092 3.403 19.5008 10.3909 28.8 10.7182 22.7092 2.5369 19.0008 14.1725 20.0008 14.8416 23.7532 18.6918 13.259 24.2532 11.3808 12.3589 19.5008 13.3635 24.4223 10.8808 25.3359 11.5499 15.8362 20.5886 25.0456 13.102 23.8464 25.9116 24.3024 24.7092 7.5837 7.0837 6.1056 6.001 8.5782 26.8251 18.6348 11.6693 20.3668 12.8283 27.0679 12.0851 26.2019 10.3909 23.2092 18.6348 10.9261 24.7092 27.9339 11.8772 19.5008 11.1341 5.135 4.269 27.9339 10.9261 22.7092 23.2092 4.269 3.403 19.2823 14.7714 20.6131 15.1793 23.4155 18.3818 18.1254 12.6525 13.0674 24.6434 10.7616 12.9377 20.0532 13.524 23.9207 24.7323 10.3792 10.4659 25.3034 10.951 15.6653 16.3934 20.0313 20.7595 24.4667 13.4306 13.6769 23.4158 23.3324 26.3934 23.7655 23.938 25.0468 7.8059 7.7029 6.0408 5.4856 5.4811 9.1798 8.535 26.4784 27.2711 18.0978 11.5404 27.0679 12.6748 17.8155 7.126 14.9129 22.9151 22.8992 18.0978 10.3365 28.4709 12.338 9.5824 28.2006 5.672 23.0041 22.0892 4.269 18.9638 20.0377 9.8013 10.5198 29.3369 28.8 11.179 10.1286 23.0192 22.0892 2 2.5369 2.0255 -1.2163 -0.3659 -4.0444 2.6128 1.031 -1.9594 0.2219 -3.0499 3.0196 2.6865 1.297 0.1756 -5.2704 0.9264 -1.2903 -0.5871 -3.1544 1.1355 1.031 5.899 -2.6286 3.4263 2.106 -2.6704 -2.9453 0.0364 -0.1477 -2.7026 0.8097 -2.0553 5.1019 3.9331 4.2743 3.0454 -2.819 -6.2951 7.7356 -1.2637 4.2743 1.7582 -1.319 -6.6552 6.8695 -2.7637 5.7743 3.4055 -2.819 -7.9424 8.6016 -2.7637 7.2743 3.7656 -2.819 -9.5897 9.4676 -4.2637 1.7354 -0.3122 1.7354 0.431 -0.4826 2.6865 0.0946 0.3835 -4.0679 -4.2758 3.2743 1.0891 -1.2257 -4.934 -0.819 -5.6771 0.3265 0.9264 4.4208 -3.6067 1.297 4.9208 5.09 6.0035 -1.9272 -1.0612 -1.2691 -2.2637 -2.0318 4.5141 4.7743 1.4492 4.7743 2.7364 -0.819 -7.3244 -2.319 -6.9643 6.8695 5.7743 2.1184 7.7356 -1.319 -8.3025 6.2743 3.0965 -3.7637 -2.2637 -2.319 -8.6115 7.7356 8.6016 -4.2637 -3.7637 1.183 -0.4726 1.8324 0.951 0.0374 3.2234 2.4343 0.2235 -0.4951 0.8653 -4.0355 -4.498 3.5558 1.688 -1.5901 -1.7626 -4.5695 -5.3947 -1.4381 -5.8376 -0.2695 0.0547 0.6546 0.3304 4.1986 -4.1325 -3.3744 1.743 0.9503 5.311 5.4 4.5884 6.5235 -2.5061 -1.0288 -0.6525 -1.2691 -1.926 -1.8818 -1.4133 4.0001 4.0834 4.4643 0.8428 -0.199 -7.1328 -0.328 0.3539 -2.5737 1.4263 6.3326 6.0843 1.9268 -1.009 -8.7174 -1.6909 4.8497 -4.0737 3.9979 7.7356 -4.8837 7.5843 7.5843 3.574 4.3721 -2.509 -3.439 -10.0046 -9.7813 10.0046 9.4676 -3.9537 -4.8837 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 3 3 8 8 8 8 8 8 8 8 8 8 8 8 40 40 41 41 42 42 43 43 44 44 45 45 46 46 47 47 48 48 49 49 50 50 51 51 58 59 60 61 62 65 66 67 68 69 72 73 76 79 81 82 83 85 88 89 92 93 96 97 98 100 101 104 108 110 88 90 89 91 92 94 93 95 96 99 104 105 90 102 91 103 94 106 95 107 99 109 105 111 15 16 75 74 17 78 18 77 40 41 42 43 23 87 44 86 28 45 97 98 100 101 108 102 103 106 107 110 109 111 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4340 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 34 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 32 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07FFE03F00000000000000000000000000122448912204081020000000000000000001E00100820000814E18006010003400710A800226674008000010002000800001800108110020080000E4000071602030000B030020000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-amino-1-[5-[[[5-(4-amino-2-oxo-pyrimidin-1-yl)-2-[[[5-(4-amino-2-oxo-pyrimidin-1-yl)-2-[[[5-(4-amino-2-oxo-pyrimidin-1-yl)-2-[[[5-(4-amino-2-oxo-pyrimidin-1-yl)-2-[[[5-(4-amino-2-oxo-pyrimidin-1-yl)-2-(hydroxymethyl)tetrahydrofuran-3-yl]oxy-hydroxy-phosphinothioyl]oxymethyl]tetrahydrofuran-3-yl]oxy-hydroxy-phosphinothioyl]oxymethyl]tetrahydrofuran-3-yl]oxy-hydroxy-phosphinothioyl]oxymethyl]tetrahydrofuran-3-yl]oxy-hydroxy-phosphinothioyl]oxymethyl]tetrahydrofuran-3-yl]oxy-hydroxy-phosphinothioyl]oxymethyl]-4-hydroxy-tetrahydrofuran-2-yl]pyrimidin-2-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-amino-1-[5-[[[5-(4-amino-2-oxo-1-pyrimidinyl)-2-[[[5-(4-amino-2-oxo-1-pyrimidinyl)-2-[[[5-(4-amino-2-oxo-1-pyrimidinyl)-2-[[[5-(4-amino-2-oxo-1-pyrimidinyl)-2-[[[5-(4-amino-2-oxo-1-pyrimidinyl)-2-(hydroxymethyl)-3-oxolanyl]oxy-hydroxyphosphinothioyl]oxymethyl]-3-oxolanyl]oxy-hydroxyphosphinothioyl]oxymethyl]-3-oxolanyl]oxy-hydroxyphosphinothioyl]oxymethyl]-3-oxolanyl]oxy-hydroxyphosphinothioyl]oxymethyl]-3-oxolanyl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-hydroxy-2-oxolanyl]-2-pyrimidinone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-amino-1-[5-[[[5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-hydroxyoxolan-2-yl]pyrimidin-2-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-amino-1-[5-[[[5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-hydroxyoxolan-2-yl]pyrimidin-2-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-azanyl-1-[5-[[[5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-2-[[[5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-2-[[[5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-2-[[[5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-2-[[[5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-oxidanyl-phosphinothioyl]oxymethyl]oxolan-3-yl]oxy-oxidanyl-phosphinothioyl]oxymethyl]oxolan-3-yl]oxy-oxidanyl-phosphinothioyl]oxymethyl]oxolan-3-yl]oxy-oxidanyl-phosphinothioyl]oxymethyl]oxolan-3-yl]oxy-oxidanyl-phosphinothioyl]oxymethyl]-4-oxidanyl-oxolan-2-yl]pyrimidin-2-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-amino-1-[5-[[[5-(4-amino-2-keto-pyrimidin-1-yl)-2-[[[5-(4-amino-2-keto-pyrimidin-1-yl)-2-[[[5-(4-amino-2-keto-pyrimidin-1-yl)-2-[[[5-(4-amino-2-keto-pyrimidin-1-yl)-2-[[[5-(4-amino-2-keto-pyrimidin-1-yl)-2-methylol-tetrahydrofuran-3-yl]oxy-hydroxy-thiophosphoryl]oxymethyl]tetrahydrofuran-3-yl]oxy-hydroxy-thiophosphoryl]oxymethyl]tetrahydrofuran-3-yl]oxy-hydroxy-thiophosphoryl]oxymethyl]tetrahydrofuran-3-yl]oxy-hydroxy-thiophosphoryl]oxymethyl]tetrahydrofuran-3-yl]oxy-hydroxy-thiophosphoryl]oxymethyl]-4-hydroxy-tetrahydrofuran-2-yl]pyrimidin-2-one InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C54H73N18O29P5S5/c55-37-1-7-67(49(75)61-37)43-13-25(74)32(92-43)20-86-102(81,107)98-27-15-45(69-9-3-39(57)63-51(69)77)94-34(27)22-88-104(83,109)100-29-17-47(71-11-5-41(59)65-53(71)79)96-36(29)24-90-106(85,111)101-30-18-48(72-12-6-42(60)66-54(72)80)95-35(30)23-89-105(84,110)99-28-16-46(70-10-4-40(58)64-52(70)78)93-33(28)21-87-103(82,108)97-26-14-44(91-31(26)19-73)68-8-2-38(56)62-50(68)76/h1-12,25-36,43-48,73-74H,13-24H2,(H,81,107)(H,82,108)(H,83,109)(H,84,110)(H,85,111)(H2,55,61,75)(H2,56,62,76)(H2,57,63,77)(H2,58,64,78)(H2,59,65,79)(H2,60,66,80) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 KOMPLGMELCMMDH-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 -5.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1752.2082492 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C54H73N18O29P5S5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1753.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1C(C(OC1N2C=CC(=NC2=O)N)COP(=S)(O)OC3CC(OC3COP(=S)(O)OC4CC(OC4COP(=S)(O)OC5CC(OC5COP(=S)(O)OC6CC(OC6COP(=S)(O)OC7CC(OC7CO)N8C=CC(=NC8=O)N)N9C=CC(=NC9=O)N)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1C(C(OC1N2C=CC(=NC2=O)N)COP(=S)(O)OC3CC(OC3COP(=S)(O)OC4CC(OC4COP(=S)(O)OC5CC(OC5COP(=S)(O)OC6CC(OC6COP(=S)(O)OC7CC(OC7CO)N8C=CC(=NC8=O)N)N9C=CC(=NC9=O)N)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 802 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1752.2082492 111 18 0 18 0 0 0 0 1 -1