16186449 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 16 16 16 16 16 16 16 16 15 15 15 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 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 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 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 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 37 38 39 40 40 41 42 43 44 45 46 48 48 49 50 51 51 52 53 54 55 56 57 58 59 60 61 61 61 62 62 62 63 63 63 64 64 64 65 65 65 66 66 66 67 67 67 68 68 68 69 69 69 70 70 71 71 72 72 73 73 74 74 75 75 76 76 77 77 78 78 78 79 79 79 80 80 80 81 81 81 82 82 82 83 83 83 84 84 85 85 85 86 86 86 87 87 87 88 88 88 89 89 89 90 90 90 91 91 91 92 92 93 93 94 94 95 95 95 96 96 97 97 98 98 98 99 99 99 100 100 100 101 101 101 102 102 102 103 103 103 104 105 106 107 108 109 109 110 110 110 111 111 112 112 112 113 114 114 114 115 116 116 117 117 118 118 119 119 120 120 121 121 122 122 123 123 123 124 124 125 125 125 126 127 127 127 128 128 129 129 129 130 131 131 132 132 133 133 134 134 135 135 136 136 137 137 143 143 145 145 147 147 148 148 149 149 150 150 151 151 152 152 153 153 154 154 163 163 165 165 167 167 9 239 10 11 12 13 14 15 16 24 31 47 25 30 42 26 34 43 27 32 44 28 36 45 29 35 46 33 41 49 38 39 50 92 104 93 105 94 106 96 107 97 108 109 113 111 115 88 89 90 91 95 103 116 117 118 110 119 120 121 124 126 122 123 127 130 131 240 241 242 244 247 128 251 254 255 132 256 138 139 140 141 142 144 146 155 164 104 133 138 105 134 139 106 135 140 107 136 141 108 137 142 113 143 144 115 145 146 126 153 155 130 163 164 138 156 139 157 140 158 141 159 142 160 144 161 146 162 155 166 156 260 261 157 262 263 158 264 265 159 266 267 160 268 269 161 270 271 164 168 162 272 273 166 274 275 168 276 277 92 98 169 93 99 170 94 100 171 96 101 172 116 173 118 174 117 175 97 102 176 120 177 119 178 104 179 180 105 181 182 106 183 184 107 185 186 108 187 188 109 112 189 190 191 192 193 194 122 195 111 114 196 121 197 113 198 199 200 115 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 124 125 218 132 219 126 220 221 222 128 131 223 129 224 130 225 226 227 228 229 230 231 147 232 148 233 149 234 150 235 151 236 152 237 154 238 156 243 157 245 158 246 159 248 160 249 161 250 165 252 162 253 167 257 166 258 168 259 1 1 2 2 2 2 2 2 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 1 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 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 2 1 2 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 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 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 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 88 24 92 98 169 3 1 89 25 93 99 170 3 1 90 26 94 100 171 3 1 91 27 96 101 172 3 1 92 17 88 116 173 3 1 93 18 89 118 174 3 1 94 19 90 117 175 3 1 95 28 97 102 176 3 1 96 20 91 120 177 3 1 97 21 95 119 178 3 1 103 29 109 112 189 3 1 104 17 61 98 190 3 1 105 18 62 99 191 3 1 106 19 63 100 192 3 1 107 20 64 101 193 3 1 108 21 65 102 194 3 1 109 22 103 122 195 3 1 110 33 111 114 196 3 1 111 23 110 121 197 3 1 113 22 66 112 200 3 1 115 23 67 114 203 3 1 123 39 124 125 218 3 1 124 37 123 132 219 3 1 126 37 68 125 222 3 1 127 40 128 131 223 3 1 128 48 127 129 224 3 1 130 40 69 129 227 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 12.8296 7.7912 13.4683 8.4299 9.7682 12.9848 7.7912 16.8236 12.1605 8.7912 12.4683 9.099 9.099 12.8802 8.7912 17.6326 8.8482 6.8425 14.417 9.8034 12.4113 15.7716 6.8425 11.4173 8.7912 12.4683 9.8422 9.8422 13.8748 8.7912 12.9036 8.3559 8.7912 12.4683 11.8857 8.3559 20.7976 17.0448 18.2204 8.8482 8.7912 9.7912 11.4683 9.7682 8.4299 12.7757 11.4913 11.4173 9.7912 18.4416 20.4193 7.1682 5.529 16.0926 9.2411 14.0913 16.6946 5.1669 22.5952 9.9707 8.5695 5.348 15.9115 8.0821 12.69 14.9625 5.348 21.4362 8.5695 6.9872 3.9467 17.4938 7.5469 14.2724 15.8286 3.7657 23.1304 6.8061 2.3644 18.8951 5.8527 14.4534 14.9625 8.3884 2.3644 23.6657 6.8061 10.4663 7.9252 13.3343 9.6343 9.6572 7.8207 13.4388 10.7932 10.3034 11.6023 10.1572 7.0116 14.2479 8.7207 11.1023 14.4625 9.1572 6.3425 14.917 8.8253 12.1023 15.4625 7.9252 7.8207 14.1535 14.9625 7.0116 6.3425 9.6572 12.6957 8.5638 11.6023 11.2979 8.5638 16.0503 19.2149 19.8841 19.7149 20.6931 9.6572 10.4663 10.1572 9.1572 9.6572 19.6762 8.9762 4.7602 16.3182 7.131 12.2833 7.5749 4.9413 16.4993 8.29 13.6846 14.0965 15.8286 4.9413 4.7602 8.3884 3.7657 17.3128 6.3879 12.8711 14.0965 21.2283 3.9467 22.3873 7.3939 3.359 17.9006 6.5958 13.8656 14.9625 3.359 7.5749 8.9762 21.9715 22.9225 6.9872 7.3939 10.5632 8.4452 13.3668 10.2331 9.1048 7.6602 13.5993 10.3548 10.6411 12.1547 10.0924 10.7637 6.51 7.3216 13.9379 14.7494 8.1143 8.5291 10.4958 11.1671 13.8502 8.5449 6.0048 15.1392 8.2464 12.7146 16.0749 8.4452 7.6602 13.8435 13.5871 15.515 6.51 7.3216 6.1203 10.2678 9.8693 12.1208 12.3671 8.8924 9.1387 11.3902 10.9917 11.127 11.8552 8.8924 9.1387 15.4931 16.2212 18.9928 20.3659 19.9065 19.1485 20.5326 9.1048 10.9047 10.0924 10.7637 8.5449 10.2678 9.8693 19.1013 19.3476 9.5928 5.0124 15.9538 7.0022 11.6667 13.5596 5.3057 12.638 10.1012 11.1583 10.3746 8.6406 8.6215 3.4013 17.5649 13.2773 5.7982 12.6189 13.5596 11.8781 20.6387 3.6946 10.1012 18.3768 20.2904 7.3228 21.8426 6.3706 7.0583 6.1895 2.1122 2 19.1472 19.2595 5.263 5.9816 14.2012 15.07 14.4256 15.4995 2.1122 2 24.2553 23.5368 7.0583 6.1895 2.2974 5.0022 -3.2567 10.5562 -7.4477 13.798 -11.5155 11.4067 1.5543 5.0022 -3.2567 9.8131 -6.7046 12.8035 -11.5155 11.9945 1.9144 7.7046 -0.5542 13.0695 -6.3444 14.459 -8.8131 2.2234 6.0022 -2.2567 10.4822 -6.0354 12.6989 4.0022 0.8851 9.144 -10.5155 -4.2567 12.908 -7.3737 10.9536 12.8035 11.1854 -14.6033 -12.5155 5.0022 -3.2567 9.07 -5.9614 11.809 0.8111 -14.2943 -11.5155 12.5822 8.8996 1.1724 5.0115 0.1978 14.8179 -7.0864 16.0468 -8.0611 11.33 -17.3814 0.1543 6.734 -1.5248 13.5308 -8.1045 16.0468 -9.7836 12.6172 -16.3634 -0.5502 5.716 -0.8203 15.178 -8.809 17.5468 -9.0791 12.9773 -2.2728 6.4205 -1.8384 15.5382 -10.5316 19.0468 -18.0859 -10.0972 14.6246 -18.7904 1.9144 6.5022 -1.7567 11.4604 2.5022 7.4967 -0.7621 -6.3444 12.2035 -5.7567 0.9633 6.0954 -2.1634 11.8671 -7.2955 13.508 0.9633 6.8386 -1.4203 12.8616 -7.2955 13.508 -10.0155 -9.021 14.459 15.0468 -10.4222 -9.6791 3.5022 -0.093 8.1658 -4.7567 12.099 -8.3518 12.6989 11.29 10.5468 12.156 11.9481 -14.0155 -14.6033 -15.5543 -15.5543 -13.0155 9.5687 -0.7592 7.5431 -2.4383 13.2217 -9.0181 0.2588 5.8205 -0.7158 14.5089 -8 16.5468 16.5468 -10.6972 -8.9746 -1.5683 7.4385 -2.5429 13.8909 -9.8271 17.5468 13.5954 -10.8017 12.3082 -1.4637 6.525 -1.7338 14.869 -9.7226 18.0468 -9.9927 -16.2588 -17.2769 14.2645 13.9555 -17.0678 -17.9814 2.5267 6.8398 -2.3758 11.2999 2.7836 8.0956 -0.1633 -6.7829 12.7235 -5.4752 0.3467 0.8344 5.731 5.5585 -2.7003 -2.5278 11.996 11.2775 -7.4244 -7.9121 13.605 1.0603 7.3586 -1.9991 12.6394 -7.1985 13.605 -9.6778 -8.4221 14.996 14.2068 15.3283 -10.7867 -10.9592 -10.2579 3.3945 4.0848 0.1392 -0.6188 7.64 8.3981 -4.1741 -4.8643 11.503 11.8272 -8.8776 -8.1196 12.4272 12.103 10.7111 10.1566 12.7457 12.4082 12.547 -13.734 -15.0417 -16.1709 -15.6832 -15.4573 -13.1232 -12.4329 9.8009 9.0429 -0.824 8.1095 -2.9399 12.6153 -9.0829 16.2368 -11.1988 2.8871 5.5391 -2.7197 9.1988 -2.1347 -5.3718 7.9401 -3.1093 11.4445 13.6993 -10.3935 17.8568 -14.7091 13.787 -11.3681 -12.0524 13.1988 8.2931 -15.6924 14.8709 -17.003 -2.8392 -2.2079 5.8541 6.922 -2.4048 -1.3368 15.3466 16.1446 -11.098 -10.4668 19.3568 19.3568 -10.6636 -9.5956 14.433 15.2311 -19.3568 -18.7256 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 8 8 8 8 3 3 3 3 3 3 3 3 3 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 8 8 8 8 8 8 61 61 62 62 63 63 64 64 65 65 66 66 67 67 68 68 69 69 70 70 71 71 72 72 73 73 74 74 75 75 76 76 77 77 84 84 88 89 90 91 92 93 94 95 96 97 103 104 105 106 107 108 109 110 111 113 115 123 124 126 127 128 130 133 134 135 136 137 143 145 147 148 149 150 151 152 153 154 163 165 167 133 138 134 139 135 140 136 141 137 142 143 144 145 146 153 155 163 164 138 156 139 157 140 158 141 159 142 160 144 161 146 162 155 166 164 168 24 25 26 27 116 118 117 28 120 119 29 61 62 63 64 65 122 33 121 66 67 39 132 68 131 48 69 147 148 149 150 151 152 154 156 157 158 159 160 161 165 162 167 166 168 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7090 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 52 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 19 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 50 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07FFE03F80000000000000000000000000122448912204081020000000000000000001E00100820000814E18006010003400710A840226674808000010002000800001800108110020080000E4000071602030000B030020000000000000000000000000000000000000000000000 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-[[[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-sulfanyl-phosphoryl]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-[[[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-mercaptophosphoryl]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-[[[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-sulfanylphosphoryl]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-[[[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-sulfanylphosphoryl]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-[[[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-sulfanyl-phosphoryl]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-[[[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-mercapto-phosphoryl]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/C81H109N27O44P8S8/c82-55-1-10-100(73(111)91-55)64-19-37(110)47(137-64)29-128-153(120,161)146-39-21-66(102-12-3-57(84)93-75(102)113)139-49(39)31-130-155(122,163)148-41-23-68(104-14-5-59(86)95-77(104)115)141-51(41)33-132-157(124,165)150-43-25-70(106-16-7-61(88)97-79(106)117)143-53(43)35-134-159(126,167)152-45-27-72(108-18-9-63(90)99-81(108)119)144-54(45)36-135-160(127,168)151-44-26-71(107-17-8-62(89)98-80(107)118)142-52(44)34-133-158(125,166)149-42-24-69(105-15-6-60(87)96-78(105)116)140-50(42)32-131-156(123,164)147-40-22-67(103-13-4-58(85)94-76(103)114)138-48(40)30-129-154(121,162)145-38-20-65(136-46(38)28-109)101-11-2-56(83)92-74(101)112/h1-18,37-54,64-72,109-110H,19-36H2,(H,120,161)(H,121,162)(H,122,163)(H,123,164)(H,124,165)(H,125,166)(H,126,167)(H,127,168)(H2,82,91,111)(H2,83,92,112)(H2,84,93,113)(H2,85,94,114)(H2,86,95,115)(H2,87,96,116)(H2,88,97,117)(H2,89,98,118)(H2,90,99,119) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 APJJSNASDLAACW-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 -7.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 2667.2788352 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C81H109N27O44P8S8 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 2669.2 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(=O)(OC6CC(OC6COP(=S)(O)OC7CC(OC7COP(=S)(O)OC8CC(OC8COP(=S)(O)OC9CC(OC9COP(=S)(O)OC1CC(OC1CO)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)S)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(=O)(OC6CC(OC6COP(=S)(O)OC7CC(OC7COP(=S)(O)OC8CC(OC8COP(=S)(O)OC9CC(OC9COP(=S)(O)OC1CC(OC1CO)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)S)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 1180 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 2667.2788352 168 27 0 27 0 0 0 0 1 -1