16130040 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 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1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 23 24 25 26 27 28 28 29 30 31 32 33 34 35 36 37 38 38 39 39 40 40 41 41 42 42 43 43 44 45 46 46 47 47 48 49 49 50 50 51 51 52 53 54 54 55 56 57 58 59 60 61 62 63 63 64 66 75 75 76 76 77 78 79 79 82 83 84 85 86 87 88 89 90 91 92 93 94 94 94 95 95 95 96 96 96 97 97 97 98 98 98 99 99 99 100 100 100 101 101 101 102 102 102 103 103 103 104 104 104 105 105 105 106 106 107 107 108 108 109 109 110 110 111 111 112 112 113 113 114 114 115 115 116 116 117 117 117 118 118 118 119 119 119 120 120 120 121 121 121 122 122 122 123 123 123 124 124 124 125 125 125 126 126 126 127 127 128 128 128 129 129 129 130 130 130 131 131 131 132 132 132 133 133 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314 179 180 184 187 205 330 331 332 333 334 335 336 181 337 345 347 185 351 186 352 353 354 204 355 194 195 196 197 199 200 202 203 207 209 229 233 154 188 194 155 189 195 156 190 196 157 191 197 158 192 199 159 193 200 160 198 202 162 201 203 167 206 207 169 208 209 183 228 229 187 232 233 194 219 195 220 196 221 197 222 199 223 200 224 202 225 203 227 207 230 209 231 229 235 219 358 359 220 360 361 221 362 363 222 364 365 223 366 367 224 368 369 225 370 371 227 372 373 230 375 376 231 377 378 233 237 235 379 380 237 381 382 136 144 238 137 145 239 138 146 240 139 147 241 141 148 242 142 149 243 171 244 170 245 173 246 172 247 150 152 248 175 249 174 250 151 153 251 154 252 155 253 156 254 157 255 158 256 159 257 177 258 176 259 160 260 162 261 262 263 264 265 266 267 268 163 164 269 270 179 271 167 272 166 168 273 178 274 275 169 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 181 182 298 183 299 204 300 301 185 205 310 186 312 187 313 315 210 316 211 317 212 318 213 319 214 320 215 321 216 322 217 323 324 325 326 327 218 328 226 329 219 338 220 339 221 340 222 341 223 342 224 343 225 344 227 346 230 348 231 349 234 350 236 356 235 357 237 374 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 2 1 2 1 2 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 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 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 2 1 2 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 1 1 1 1 130 21 136 144 238 3 1 131 22 137 145 239 3 1 132 23 138 146 240 3 1 133 24 139 147 241 3 1 134 25 141 148 242 3 1 135 26 142 149 243 3 1 136 12 130 171 244 3 1 137 13 131 170 245 3 1 138 14 132 173 246 3 1 139 15 133 172 247 3 1 140 27 150 152 248 3 1 141 16 134 175 249 3 1 142 17 135 174 250 3 1 143 29 151 153 251 3 1 144 38 130 154 252 3 1 145 39 131 155 253 3 1 146 40 132 156 254 3 1 147 41 133 157 255 3 1 148 42 134 158 256 3 1 149 43 135 159 257 3 1 150 18 140 177 258 3 1 151 19 143 176 259 3 1 152 46 140 160 260 3 1 153 47 143 162 261 3 1 154 12 94 144 262 3 1 155 13 95 145 263 3 1 156 14 96 146 264 3 1 157 15 97 147 265 3 1 158 16 98 148 266 3 1 159 17 99 149 267 3 1 160 18 100 152 268 3 1 161 30 163 164 269 3 1 162 19 101 153 270 3 1 163 20 161 179 271 3 1 164 49 161 167 272 3 1 165 44 166 168 273 3 1 166 28 165 178 274 3 1 167 20 102 164 275 3 1 168 51 165 169 276 3 1 169 28 103 168 277 3 1 180 53 181 182 298 3 1 181 63 180 183 299 3 1 182 50 180 204 300 3 1 183 50 104 181 301 3 1 184 54 185 205 310 3 1 185 75 184 186 312 3 1 186 76 185 187 313 3 1 187 54 105 186 315 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 19.6248 24.1052 17.9493 28.4255 14.5981 29.7268 12.7415 33.7393 9.5714 38.4099 7.6398 16.7454 20.9328 16.4592 27.0594 11.5377 31.0711 11.2514 30.4246 6.8978 19.2181 23.1541 18.356 27.5594 14.0103 29.5189 13.1482 36.4419 32.8733 8.6579 20.0316 17.5425 25.0562 15.1859 29.2915 12.3348 29.9347 17.7624 23.3815 19.0283 29.3195 12.5546 31.6469 37.4588 9.9781 13.8205 32.6459 34.6053 6.5888 5.9636 38.9146 8.5533 6.7262 41.8642 39.3609 20.5384 24.4142 18.8628 27.9255 13.7891 28.7487 11.828 8.343 34.2393 18.7113 9.1647 23.7962 17.0357 28.9255 15.4071 30.705 13.655 33.2393 10.485 40.7764 42.9519 38.1009 8.0465 4.0331 38.7189 7.233 14.9088 19.6998 19.0003 27.246 9.7011 32.5537 13.7925 28.9355 5.31 36.2445 5.9581 44.1595 15.7749 21.394 17.2682 28.6472 10.5671 32.7347 12.0604 30.5178 5.31 37.8268 7.4581 43.6242 14.0428 20.2351 18.1342 28.8283 8.8351 34.136 12.9265 29.1166 3.81 37.6457 7.4581 13.1768 20.7703 17.2682 30.4106 7.969 35.7183 12.0604 29.2976 2.31 39.047 45.3184 8.9581 46.4774 18.2236 22.411 17.7682 27.5594 13.0158 30.2621 17.7236 21.4328 16.7682 26.7504 12.5604 12.5158 30.1575 32.0072 17.5544 22.5155 18.0772 28.3685 12.3467 31.2402 11.5604 31.0937 12.8695 31.9027 16.6409 21.602 17.2682 28.0594 11.4331 31.7402 12.0604 7.8488 30.9246 7.8488 6.8978 37.2509 36.3374 6.31 37.92 37.42 21.0261 18.1303 25.7994 16.1804 29.2915 12.9225 30.8858 10.9727 35.4713 8.6579 6.6217 7.3649 5.7557 6.9581 41.0551 41.3642 42.3642 42.6732 15.7749 22.1372 16.4022 29.6418 10.5671 33.3225 14.9088 20.443 18.1342 28.2405 11.1944 9.7011 33.1415 31.1056 12.9265 29.5233 4.8421 40.1041 4.81 4.81 38.8213 37.239 14.9088 21.9293 16.4022 30.2295 9.7011 34.317 11.1944 30.6989 3.81 14.0428 20.9782 17.2682 29.8228 8.8351 34.7238 12.0604 39.228 29.7044 8.4581 6.9581 3.31 38.6403 43.8321 44.3674 8.9581 8.4581 44.7832 45.5263 18.5612 22.9898 17.4867 28.1119 13.238 30.4225 17.3334 20.8137 16.1558 26.312 12.279 12.1256 30.19 32.5272 17.0726 23.0355 18.1742 28.4655 11.8648 31.8593 10.9481 30.4948 12.9665 31.7422 16.1209 22.0838 17.8206 27.778 10.9132 31.9624 11.508 7.7518 30.3054 7.7518 6.2854 36.7691 35.8174 6.0285 38.1422 38.0392 21.6277 20.9828 18.6443 18.561 26.0904 25.3108 16.0095 16.7377 29.0794 28.6809 13.4365 13.3532 30.9721 31.5054 10.8018 11.5299 35.0728 35.8699 8.9296 9.2538 6.1017 7.5253 5.2739 6.6204 18.352 23.9185 19.489 29.4484 12.0938 31.2825 14.2813 32.517 40.9582 7.0036 40.7518 42.9765 39.279 42.7702 16.3118 22.7268 15.8652 29.8939 11.104 33.0703 10.6575 31.7222 4.3961 5.1888 40.3952 39.6155 5.12 39.1857 20.6032 23.9993 19.3644 27.3055 13.8539 28.3338 11.3264 8.7579 14.9088 22.39 15.8652 30.8461 9.7011 34.6815 10.6575 33.9293 31.0633 9.5291 3.5 39.8446 8.7681 40.1598 42.6998 37.4944 8.6631 3.4667 43.3714 9.5781 13.1768 12.6399 21.2311 20.1807 16.7313 17.8051 31.0272 30.1584 7.4321 7.969 36.0827 35.9705 11.5235 12.5974 29.662 28.681 44.9121 2 2 38.6826 39.6636 8.6481 9.5781 46.6063 46.9382 -5.8727 -7.6521 -1.3525 -5.5132 -1.1434 -0.8714 1.6542 1.8006 3.5858 0.6067 6.7559 -4.1965 -8.6703 1.3212 -8.552 -1.1898 -3.92 4.3278 2.137 5.0759 -4.9591 -7.3431 -0.4389 -6.0132 -1.9524 -1.8496 2.5678 3.2952 1.3006 3.1791 -6.7862 -2.266 -7.9611 -0.3344 -5.0132 0.7407 0.1067 -6.5759 -9.5067 1.6302 -7.292 -3.5692 -1.3972 0.9158 2.6723 4.6369 3.4643 2.3006 2.5068 9.6354 2.5325 6.3492 7.1627 1.2456 0.2977 -5.4659 -6.701 -1.7592 -4.6472 -0.5556 -0.6635 2.061 8.6184 0.9346 -6.2794 4.4994 -8.6032 -0.9457 -6.3792 -1.7312 -1.0793 1.2475 2.6667 3.9926 -1.1022 -1.1022 -0.3443 7.6695 8.8382 1.5578 5.8424 -4.191 -10.0315 2.9089 -10.3791 -1.1843 -5.0039 5.9156 3.2121 2.5348 5.1211 11.4719 -0.6804 -5.691 -10.3916 2.9089 -9.3611 -2.6843 -3.2813 5.9156 3.9166 4.2669 4.4166 10.6059 0.9668 -5.691 -11.6788 4.4089 -11.0836 -2.6843 -4.2994 7.4156 4.9347 3.4009 6.1392 12.338 -7.191 -13.3261 5.9089 -11.7881 -4.1843 -3.5949 8.9156 6.6572 4.2669 7.1572 0.6067 13.204 1.8939 -4.8546 -8.0122 0.3701 -7.0132 -1.8479 -2.5187 -3.9886 -7.8043 0.3701 -7.601 3.3768 -0.9819 -3.5132 1.8006 -5.5977 -9.0067 1.3212 -7.601 -2.591 -2.3108 3.3768 1.3939 4.3278 2.7952 -5.191 -9.4135 1.9089 -8.552 -2.1843 -3.1768 4.9156 3.7669 3.0031 4.7669 3.4579 1.8939 2.3006 4.2669 2.637 3.5031 -6.8908 -3.075 -7.292 -0.4389 -4.0132 -0.0683 0.4158 2.5678 1.8006 5.3547 8.1572 8.8263 8.6572 9.7399 0.6578 -0.2932 -0.2932 0.6578 -6.691 -11.0607 3.4089 -9.2565 -3.6843 -2.4723 -5.191 -10.7006 3.4089 -10.2746 6.4156 -2.1843 -4.1949 4.7256 6.4156 4.0211 8.2505 0.9668 5.1329 3.4009 4.5211 5.2256 -7.191 -12.0389 4.4089 -10.0656 -4.1843 -2.5768 7.4156 5.6392 5.1329 -6.691 -12.3479 4.9089 -10.9791 -3.6843 -3.4904 7.9156 5.4347 5.7437 10.6059 11.4719 4.2669 6.2437 1.945 0.2977 11.4719 12.338 2.254 1.5849 -4.3346 -8.2344 -0.1823 -6.7317 -2.4267 -1.9198 -3.5068 -7.7718 0.4671 -8.0394 2.8244 -0.5 -4.1324 2.1383 -5.9879 -8.669 1.9335 -6.9886 -2.9812 -2.2783 3.4738 1.2334 4.9402 3.394 -4.8533 -9.8036 2.1904 -9.1045 -1.8466 -3.7556 5.1971 3.1545 3.0355 5.3793 3.3609 1.5037 2.6383 3.7145 2.0582 3.5355 -6.7408 -6.2723 -3.4217 -2.629 -6.7446 -6.9103 -1.0349 -0.7107 -3.4306 -4.1209 -0.415 0.3777 -0.1982 0.3941 1.9718 2.296 1.3257 1.3257 4.7974 5.5256 7.8195 8.2275 9.0474 10.2599 -6.7675 -9.1967 1.2153 -6.6855 -3.984 -0.8956 4.222 4.0707 1.2702 2.0461 -0.1962 -0.1962 3.0341 1.2702 -7.001 -10.8692 3.0989 -8.6901 -3.9943 -1.9059 6.1056 4.6608 7.8198 7.7365 1.5143 1.3486 5.6699 4.0196 -4.8493 -6.2403 -1.3948 -4.6472 0.061 -1.1242 1.6965 9.0792 -7.811 -12.4538 4.7189 -10.0008 -4.8043 -2.0752 7.7256 0.3977 6.1408 5.001 5.6699 5.4995 10.069 -1.0374 -1.6686 -0.4732 7.7343 8.5861 2.3599 11.4719 -7.811 -6.881 -13.7409 -13.5176 6.2189 6.2189 -11.7233 -12.3545 -3.8743 -4.8043 -3.0933 -4.1613 9.2256 9.2256 7.1588 6.7221 2.8605 4.8038 3.73 7.6588 7.2221 13.7409 13.204 2.5004 1.479 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 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 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 8 8 8 8 8 8 94 94 95 95 96 96 97 97 98 98 99 99 100 100 101 101 102 102 103 103 104 104 105 105 106 106 107 107 108 108 109 109 110 110 111 111 112 112 113 113 114 114 115 115 116 116 127 127 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 180 181 182 183 184 185 186 187 188 189 190 191 192 193 198 201 206 208 210 211 212 213 214 215 216 217 218 226 228 232 234 236 188 194 189 195 190 196 191 197 192 199 193 200 198 202 201 203 206 207 208 209 228 229 232 233 194 219 195 220 196 221 197 222 199 223 200 224 202 225 203 227 207 230 209 231 229 235 233 237 21 22 23 24 25 26 171 170 173 172 27 175 174 29 38 39 40 41 42 43 177 176 46 47 94 95 96 97 98 99 100 30 101 179 49 44 178 102 51 103 53 63 204 104 205 75 76 105 210 211 212 213 214 215 216 217 218 226 219 220 221 222 223 224 225 227 230 231 234 236 235 237 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 10400 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 82 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 37 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 68 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07FFE03800000000000000000000000000122448912204081020000000000000000001E00100820000814E18006010003400710A840226674808000010002000800001800108310020080000E4000071602130000F030020000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [5-(4-amino-2-oxo-pyrimidin-1-yl)-3-[[5-(4-amino-2-oxo-pyrimidin-1-yl)-3-[[5-(4-amino-2-oxo-pyrimidin-1-yl)-3-[[5-(4-amino-2-oxo-pyrimidin-1-yl)-3-[[5-(4-amino-2-oxo-pyrimidin-1-yl)-3-[[5-(4-amino-2-oxo-pyrimidin-1-yl)-3-[[5-(4-amino-2-oxo-pyrimidin-1-yl)-3-[[5-(4-amino-2-oxo-pyrimidin-1-yl)-3-[[5-(4-amino-2-oxo-pyrimidin-1-yl)-3-[[5-(4-amino-2-oxo-pyrimidin-1-yl)-3-[[5-(4-amino-2-oxo-pyrimidin-1-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-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-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-phosphoryl]oxy-4-hydroxy-tetrahydrofuran-2-yl]methyl [5-(4-amino-2-oxo-pyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)tetrahydrofuran-3-yl] hydrogen phosphate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [5-(4-amino-2-oxo-1-pyrimidinyl)-3-[[5-(4-amino-2-oxo-1-pyrimidinyl)-3-[[5-(4-amino-2-oxo-1-pyrimidinyl)-3-[[5-(4-amino-2-oxo-1-pyrimidinyl)-3-[[5-(4-amino-2-oxo-1-pyrimidinyl)-3-[[5-(4-amino-2-oxo-1-pyrimidinyl)-3-[[5-(4-amino-2-oxo-1-pyrimidinyl)-3-[[5-(4-amino-2-oxo-1-pyrimidinyl)-3-[[5-(4-amino-2-oxo-1-pyrimidinyl)-3-[[5-(4-amino-2-oxo-1-pyrimidinyl)-3-[[5-(4-amino-2-oxo-1-pyrimidinyl)-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-hydroxyphosphoryl]oxy-4-hydroxy-2-oxolanyl]methoxy-hydroxyphosphoryl]oxy-4-hydroxy-2-oxolanyl]methoxy-hydroxyphosphoryl]oxy-4-hydroxy-2-oxolanyl]methoxy-hydroxyphosphoryl]oxy-4-hydroxy-2-oxolanyl]methoxy-hydroxyphosphoryl]oxy-4-hydroxy-2-oxolanyl]methoxy-hydroxyphosphoryl]oxy-4-hydroxy-2-oxolanyl]methoxy-hydroxyphosphoryl]oxy-4-hydroxy-2-oxolanyl]methyl [5-(4-amino-2-oxo-1-pyrimidinyl)-4-hydroxy-2-(hydroxymethyl)-3-oxolanyl] hydrogen phosphate IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [5-(4-amino-2-oxopyrimidin-1-yl)-3-[[5-(4-amino-2-oxopyrimidin-1-yl)-3-[[5-(4-amino-2-oxopyrimidin-1-yl)-3-[[5-(4-amino-2-oxopyrimidin-1-yl)-3-[[5-(4-amino-2-oxopyrimidin-1-yl)-3-[[5-(4-amino-2-oxopyrimidin-1-yl)-3-[[5-(4-amino-2-oxopyrimidin-1-yl)-3-[[5-(4-amino-2-oxopyrimidin-1-yl)-3-[[5-(4-amino-2-oxopyrimidin-1-yl)-3-[[5-(4-amino-2-oxopyrimidin-1-yl)-3-[[5-(4-amino-2-oxopyrimidin-1-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-hydroxyphosphoryl]oxy-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxyoxolan-2-yl]methyl [5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [5-(4-amino-2-oxopyrimidin-1-yl)-3-[[5-(4-amino-2-oxopyrimidin-1-yl)-3-[[5-(4-amino-2-oxopyrimidin-1-yl)-3-[[5-(4-amino-2-oxopyrimidin-1-yl)-3-[[5-(4-amino-2-oxopyrimidin-1-yl)-3-[[5-(4-amino-2-oxopyrimidin-1-yl)-3-[[5-(4-amino-2-oxopyrimidin-1-yl)-3-[[5-(4-amino-2-oxopyrimidin-1-yl)-3-[[5-(4-amino-2-oxopyrimidin-1-yl)-3-[[5-(4-amino-2-oxopyrimidin-1-yl)-3-[[5-(4-amino-2-oxopyrimidin-1-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-hydroxyphosphoryl]oxy-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxyoxolan-2-yl]methyl [5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-3-[[5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-3-[[5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-3-[[5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-3-[[5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-3-[[5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-3-[[5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-3-[[5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-3-[[5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-3-[[5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-3-[[5-(4-azanyl-2-oxidanylidene-pyrimidin-1-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-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-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-phosphoryl]oxy-4-oxidanyl-oxolan-2-yl]methyl [5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-2-(hydroxymethyl)-4-oxidanyl-oxolan-3-yl] hydrogen phosphate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [5-(4-amino-2-keto-pyrimidin-1-yl)-3-[[5-(4-amino-2-keto-pyrimidin-1-yl)-3-[[5-(4-amino-2-keto-pyrimidin-1-yl)-3-[[5-(4-amino-2-keto-pyrimidin-1-yl)-3-[[5-(4-amino-2-keto-pyrimidin-1-yl)-3-[[5-(4-amino-2-keto-pyrimidin-1-yl)-3-[[5-(4-amino-2-keto-pyrimidin-1-yl)-3-[[5-(4-amino-2-keto-pyrimidin-1-yl)-3-[[5-(4-amino-2-keto-pyrimidin-1-yl)-3-[[5-(4-amino-2-keto-pyrimidin-1-yl)-3-[[5-(4-amino-2-keto-pyrimidin-1-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-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-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-phosphoryl]oxy-4-hydroxy-tetrahydrofuran-2-yl]methyl [5-(4-amino-2-keto-pyrimidin-1-yl)-4-hydroxy-2-methylol-tetrahydrofuran-3-yl] hydrogen phosphate InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C108H145N36O82P11/c109-49-1-13-133(97(159)121-49)85-62(147)61(146)38(205-85)26-193-227(171,172)217-75-40(207-87(64(75)149)135-15-3-51(111)123-99(135)161)28-195-229(175,176)219-77-42(209-89(66(77)151)137-17-5-53(113)125-101(137)163)30-197-231(179,180)221-79-44(211-91(68(79)153)139-19-7-55(115)127-103(139)165)32-199-233(183,184)223-81-46(213-93(70(81)155)141-21-9-57(117)129-105(141)167)34-201-235(187,188)225-83-48(215-95(72(83)157)143-23-11-59(119)131-107(143)169)36-203-237(191,192)226-84-47(214-96(73(84)158)144-24-12-60(120)132-108(144)170)35-202-236(189,190)224-82-45(212-94(71(82)156)142-22-10-58(118)130-106(142)168)33-200-234(185,186)222-80-43(210-92(69(80)154)140-20-8-56(116)128-104(140)166)31-198-232(181,182)220-78-41(208-90(67(78)152)138-18-6-54(114)126-102(138)164)29-196-230(177,178)218-76-39(206-88(65(76)150)136-16-4-52(112)124-100(136)162)27-194-228(173,174)216-74-37(25-145)204-86(63(74)148)134-14-2-50(110)122-98(134)160/h1-24,37-48,61-96,145-158H,25-36H2,(H,171,172)(H,173,174)(H,175,176)(H,177,178)(H,179,180)(H,181,182)(H,183,184)(H,185,186)(H,187,188)(H,189,190)(H,191,192)(H2,109,121,159)(H2,110,122,160)(H2,111,123,161)(H2,112,124,162)(H2,113,125,163)(H2,114,126,164)(H2,115,127,165)(H2,116,128,166)(H2,117,129,167)(H2,118,130,168)(H2,119,131,169)(H2,120,132,170) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 GJYLTORHCLSUSX-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 -39.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 3599.5430294 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C108H145N36O82P11 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 3600.2 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CN(C(=O)N=C1N)C2C(C(C(O2)COP(=O)(O)OC3C(OC(C3O)N4C=CC(=NC4=O)N)COP(=O)(O)OC5C(OC(C5O)N6C=CC(=NC6=O)N)COP(=O)(O)OC7C(OC(C7O)N8C=CC(=NC8=O)N)COP(=O)(O)OC9C(OC(C9O)N1C=CC(=NC1=O)N)COP(=O)(O)OC1C(OC(C1O)N1C=CC(=NC1=O)N)COP(=O)(O)OC1C(OC(C1O)N1C=CC(=NC1=O)N)COP(=O)(O)OC1C(OC(C1O)N1C=CC(=NC1=O)N)COP(=O)(O)OC1C(OC(C1O)N1C=CC(=NC1=O)N)COP(=O)(O)OC1C(OC(C1O)N1C=CC(=NC1=O)N)COP(=O)(O)OC1C(OC(C1O)N1C=CC(=NC1=O)N)COP(=O)(O)OC1C(OC(C1O)N1C=CC(=NC1=O)N)CO)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CN(C(=O)N=C1N)C2C(C(C(O2)COP(=O)(O)OC3C(OC(C3O)N4C=CC(=NC4=O)N)COP(=O)(O)OC5C(OC(C5O)N6C=CC(=NC6=O)N)COP(=O)(O)OC7C(OC(C7O)N8C=CC(=NC8=O)N)COP(=O)(O)OC9C(OC(C9O)N1C=CC(=NC1=O)N)COP(=O)(O)OC1C(OC(C1O)N1C=CC(=NC1=O)N)COP(=O)(O)OC1C(OC(C1O)N1C=CC(=NC1=O)N)COP(=O)(O)OC1C(OC(C1O)N1C=CC(=NC1=O)N)COP(=O)(O)OC1C(OC(C1O)N1C=CC(=NC1=O)N)COP(=O)(O)OC1C(OC(C1O)N1C=CC(=NC1=O)N)COP(=O)(O)OC1C(OC(C1O)N1C=CC(=NC1=O)N)COP(=O)(O)OC1C(OC(C1O)N1C=CC(=NC1=O)N)CO)O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1710 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 3598.5396745 237 48 0 48 0 0 0 0 1 -1