42612920 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 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 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 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 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 9 9 10 10 11 11 12 12 13 13 14 15 16 17 18 19 20 21 22 23 23 24 24 25 26 26 27 27 28 28 29 30 30 31 31 32 33 34 34 35 36 36 37 38 39 40 41 45 45 46 46 49 50 50 51 54 55 56 57 58 59 60 61 62 63 64 65 66 66 66 67 67 67 68 68 68 69 69 69 70 70 70 71 71 71 72 72 72 73 73 73 74 74 74 75 75 75 76 76 76 77 77 78 78 79 79 80 80 80 81 81 81 82 82 82 83 83 84 84 84 85 85 85 86 86 86 87 87 87 88 88 89 89 90 90 90 91 91 91 92 92 93 93 94 94 95 95 96 96 97 98 99 99 100 100 100 101 101 101 102 103 104 104 105 105 106 106 107 107 108 109 110 110 111 111 112 112 113 113 114 114 115 115 115 116 116 117 117 118 118 119 120 120 120 121 121 122 122 123 124 124 125 125 127 127 129 129 130 130 131 131 135 135 136 136 138 138 139 139 140 140 141 141 143 143 144 144 145 145 152 152 154 154 156 156 14 20 37 42 15 22 38 43 16 21 39 44 17 29 40 47 18 25 41 48 19 35 49 52 32 33 51 53 88 98 89 97 94 102 95 103 104 108 105 109 86 87 90 91 100 101 110 111 112 92 199 93 201 113 96 203 99 204 118 119 114 106 206 107 207 115 116 120 123 125 117 218 219 220 221 226 227 121 231 122 234 236 124 237 238 126 128 132 133 134 137 142 146 147 150 153 155 97 126 127 98 128 129 102 130 132 103 131 133 108 134 135 109 136 137 119 142 143 123 152 153 126 146 222 128 147 224 134 150 232 132 148 133 149 137 151 142 155 240 148 243 244 149 245 246 153 157 151 247 248 157 249 250 89 92 158 88 93 159 110 160 111 161 95 96 162 94 99 163 97 164 98 165 112 166 113 167 103 168 169 171 102 170 105 106 172 104 107 173 174 175 114 176 116 177 109 178 108 179 180 181 182 183 184 185 186 187 188 189 190 191 117 118 192 193 194 119 195 124 196 197 121 125 198 122 200 123 202 205 208 209 210 211 138 212 139 213 140 214 141 215 144 216 145 217 146 223 147 225 148 228 149 229 154 230 150 233 151 235 156 239 155 241 157 242 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 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 86 14 92 89 158 2 1 87 15 93 88 159 2 1 88 8 87 110 160 1 1 89 9 86 111 161 1 1 90 16 96 95 162 2 1 91 17 99 94 163 2 1 92 23 97 86 164 2 1 93 24 98 87 165 2 1 94 10 91 112 166 1 1 95 11 90 113 167 1 1 96 26 103 90 168 2 1 97 9 66 92 169 1 1 98 8 67 93 171 1 1 99 27 102 91 170 2 1 100 18 106 105 172 2 1 101 19 107 104 173 2 1 102 10 68 99 174 1 1 103 11 69 96 175 1 1 104 12 101 114 176 1 1 105 13 100 116 177 1 1 106 30 109 100 178 2 1 107 31 108 101 179 2 1 108 12 70 107 180 1 1 109 13 71 106 181 1 1 115 32 117 118 192 1 1 117 36 119 115 195 2 1 118 28 115 124 196 1 1 119 28 72 117 197 1 1 120 34 121 125 198 1 1 121 45 122 120 200 2 1 122 46 123 121 202 2 1 123 34 73 122 205 1 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 13.0644 9.8066 17.8168 9.5657 19.6735 8.5059 24.1937 9.8185 15.9558 6.6365 20.8773 6.5573 21.3496 14.059 10.3943 18.4046 8.8965 20.587 8.5059 12.0699 17.2291 9.2188 13.3867 8.2663 20.0802 19.8604 7.1365 27.4551 9.2567 18.9702 6.5184 25.1072 23.2801 10.181 8.5059 25.1072 12.9599 8.9975 18.6259 10.3088 19.2667 13.169 10.6156 17.0078 7.6119 8.2842 10.2348 18.7599 9.5059 28.1544 24.6004 7.5059 23.7869 16.8788 8.9049 5.7094 20.9818 5.2437 21.3551 28.8236 15.1467 5.4408 2.0792 11.861 28.1034 15.1467 8.0389 5.3493 21.8478 5.0627 19.8551 27.1763 10.4597 16.0128 7.1729 3.6614 4.0621 22.7139 19.8551 28.4635 2.4149 24.4459 12.042 18.3551 12.2231 14.6467 9.9876 10.4876 15.6467 19.3991 7.9455 14.3377 9.0095 7.6365 19.8991 20.0683 15.1467 8.9049 7.1365 20.6915 7.6399 6.3274 20.9818 7.5354 21.5576 19.9484 6.7264 6.0572 20.3551 11.4821 16.2345 8.2242 19.4924 8.2785 25.9162 22.4711 25.9162 26.8673 26.8673 9.3719 8.5629 8.8719 9.8719 27.1763 9.3719 16.0128 14.2807 8.0389 7.1729 4.6802 22.7139 5.0402 21.8478 4.656 4.475 18.8551 20.3551 14.2807 6.3069 3.702 23.5799 28.1544 26.5072 3.4804 18.3551 15.1467 6.3069 3.393 23.5799 3.0737 18.8551 10.053 11.4542 26.8162 27.7943 10.6408 11.6353 14.9282 9.5974 10.7098 16.2591 19.0615 8.3839 14.2407 8.4306 7.355 20.2893 19.4694 15.6992 7.6889 8.385 20.1127 8.1599 6.0753 20.9494 7.3748 22.0394 19.5582 6.1275 5.7196 20.6928 11.3112 12.0394 15.6773 16.4054 7.667 8.3951 19.0617 18.9784 7.7311 8.56 25.3638 22.1244 22.9171 25.3638 27.4797 26.4289 9.9244 12.9259 8.1245 7.6767 9.1534 19.2707 7.6734 10.4843 18.5554 6.9792 26.5623 27.1547 9.584 9.9825 13.7438 7.1729 4.8718 22.7139 4.7271 18.5451 25.172 13.4615 8.4312 18.561 16.5497 13.7438 7.1729 5.7699 10.8985 18.6501 3.2872 24.1168 25.9007 7.1511 3.4093 3.116 7.6676 17.7351 9.8159 28.346 24.236 9.4364 29.0699 26.4013 10.3886 2.2233 2 24.9829 24.4459 18.6651 17.7351 11.9709 12.8397 -6.5997 -4.6111 -7.4087 -1.0943 -4.6111 3.2283 -2.9355 -7.9428 -4.9441 -3.0976 -7.4551 0.526 -1.7316 -6.7042 -5.4201 -8.2177 -1.8375 -4.2043 2.2283 -6.4952 -6.5997 -3.802 -4.6351 -5.8724 -5.5246 -9.8345 -0.5587 -2.2544 -0.1433 -2.7486 3.1132 -3.3422 -2.5288 6.3161 4.2283 -1.1666 -7.5942 -5.1988 -6.8209 -1.7635 -3.6975 -5.6052 -4.0233 -7.9965 6.0071 8.0762 -0.3512 -5.0178 3.2283 -4.2224 -2.0219 3.2283 -3.849 -3.3564 -9.536 -4.0486 -10.4496 3.219 0.1049 -1.0296 -0.3564 -9.536 1.8102 7.0581 2.3588 -3.3564 -8.036 -2.3544 -8.9496 1.4965 -0.7611 -0.4944 8.0762 -1.8564 -9.536 2.5145 -3.5133 -10.4496 0.971 0.6646 -2.9781 -10.4496 8.7806 1.837 10.5032 -5.8952 -6.3336 -7.1996 -5.8952 -8.1132 -2.1465 -4.9441 -6.5415 -3.0976 -7.2472 -8.8563 -4.3564 -7.536 -1.5587 -3.2098 1.7283 -2.1465 -8.4496 0.7338 -2.7098 -2.5407 2.135 1.3919 -1.6271 -7.3042 -6.7042 -3.9066 -6.3336 0.0646 -2.7544 -3.1165 -1.7544 -3.0634 -1.4454 5.7283 6.3161 7.2671 7.2671 -4.0145 4.7283 -2.8564 -2.8564 -9.036 -7.536 -1.6113 -8.4496 -3.3054 -9.9496 2.4099 0.6875 -0.7611 0.1049 -1.8564 -8.036 -1.8192 -8.9496 -0.2865 0.2488 0.7921 0.1049 -1.3564 -9.036 -2.7702 -9.9496 1.7056 0.971 8.9897 7.9716 1.1998 1.4078 9.7987 9.6942 -6.4476 -5.8518 -7.7785 -5.7982 -7.5932 -2.5849 -4.3318 -6.7637 -3.65 -6.7653 -9.0168 -4.0749 -1.2772 -7.1984 -3.432 1.3906 -1.5801 -9.0688 0.1349 -2.3196 -2.0588 2.2955 0.8719 -1.1072 -7.9002 -7.576 -6.976 -7.3002 -4.1784 -4.5026 -5.8876 -6.6803 -0.2264 0.6171 -2.473 -3.6305 -3.5472 -2.0359 -3.1604 -1.007 5.4468 -5.05 6.7545 -6.064 7.8196 -10.0261 -0.2487 7.1701 -2.2878 3.528 -4.1008 -4.6341 4.1457 4.836 -3.1664 -6.916 -1.0216 -7.8296 0.1211 -1.298 -0.55 -7.9586 -4.9467 -6.2043 -1.5463 -1.5463 -10.1561 -7.726 -1.5719 -3.6327 -1.3584 -8.6396 0.1199 6.4219 3.0809 0.2905 8.0113 0.1049 3.7652 -4.8121 -1.5204 9.0545 0.7935 1.6606 10.3651 -3.5678 -2.5174 -10.1396 -11.0696 2.3739 1.837 11.0696 10.4384 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 6 5 6 6 6 5 6 5 5 6 6 5 6 5 6 5 5 5 6 5 6 5 6 5 5 6 6 6 5 5 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 66 66 67 67 68 68 69 69 70 70 71 71 72 72 73 73 74 74 75 75 76 76 77 77 78 78 79 79 80 80 83 83 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 115 117 118 119 120 121 122 123 127 129 130 131 135 136 138 139 140 141 143 144 145 152 154 156 126 127 128 129 130 132 131 133 134 135 136 137 142 143 152 153 126 146 128 147 134 150 132 148 133 149 137 151 142 155 153 157 14 15 110 111 16 17 23 24 112 113 26 66 67 27 18 19 68 69 114 116 30 31 70 71 32 36 124 72 125 45 46 73 138 139 140 141 144 145 146 147 148 149 154 150 151 156 155 157 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6380 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 58 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 25 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 44 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07FFE03800000000000000000000000000122448912204081020000000000000000001E00100820000814E18006010003C00710A840237674808000010002000800001800508310020080000E40000F17221300C0F030020000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(2R,3S,4R,5R)-5-(4-amino-2-oxo-pyrimidin-1-yl)-3-[[(2R,3S,4R,5R)-5-(4-amino-2-oxo-pyrimidin-1-yl)-3-[[(2R,3S,4R,5R)-3-[[(2R,3S,4R,5R)-3-[[(2R,3S,4R,5R)-5-(4-amino-2-oxo-pyrimidin-1-yl)-3-[[(2R,3S,4R,5R)-3-[[(2R,3S,4R,5R)-5-(4-amino-2-oxo-pyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-4-hydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-4-hydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-4-hydroxy-tetrahydrofuran-2-yl]methyl [(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-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 [(2R,3S,4R,5R)-5-(4-amino-2-oxo-1-pyrimidinyl)-3-[[(2R,3S,4R,5R)-5-(4-amino-2-oxo-1-pyrimidinyl)-3-[[(2R,3S,4R,5R)-3-[[(2R,3S,4R,5R)-3-[[(2R,3S,4R,5R)-5-(4-amino-2-oxo-1-pyrimidinyl)-3-[[(2R,3S,4R,5R)-3-[[(2R,3S,4R,5R)-5-(4-amino-2-oxo-1-pyrimidinyl)-3,4-dihydroxy-2-oxolanyl]methoxy-hydroxyphosphoryl]oxy-5-(2,4-dioxo-1-pyrimidinyl)-4-hydroxy-2-oxolanyl]methoxy-hydroxyphosphoryl]oxy-4-hydroxy-2-oxolanyl]methoxy-hydroxyphosphoryl]oxy-5-(2,4-dioxo-1-pyrimidinyl)-4-hydroxy-2-oxolanyl]methoxy-hydroxyphosphoryl]oxy-5-(2,4-dioxo-1-pyrimidinyl)-4-hydroxy-2-oxolanyl]methoxy-hydroxyphosphoryl]oxy-4-hydroxy-2-oxolanyl]methoxy-hydroxyphosphoryl]oxy-4-hydroxy-2-oxolanyl]methyl [(2R,3S,4R,5R)-5-(2,4-dioxo-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 [(2<I>R</I>,3<I>S</I>,4<I>R</I>,5<I>R</I>)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2<I>R</I>,3<I>S</I>,4<I>R</I>,5<I>R</I>)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2<I>R</I>,3<I>S</I>,4<I>R</I>,5<I>R</I>)-3-[[(2<I>R</I>,3<I>S</I>,4<I>R</I>,5<I>R</I>)-3-[[(2<I>R</I>,3<I>S</I>,4<I>R</I>,5<I>R</I>)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2<I>R</I>,3<I>S</I>,4<I>R</I>,5<I>R</I>)-3-[[(2<I>R</I>,3<I>S</I>,4<I>R</I>,5<I>R</I>)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxyoxolan-2-yl]methyl [(2<I>R</I>,3<I>S</I>,4<I>R</I>,5<I>R</I>)-5-(2,4-dioxopyrimidin-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 [(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2R,3S,4R,5R)-3-[[(2R,3S,4R,5R)-3-[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2R,3S,4R,5R)-3-[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxyoxolan-2-yl]methyl [(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-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 [(2R,3S,4R,5R)-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-3-[[(2R,3S,4R,5R)-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-3-[[(2R,3S,4R,5R)-3-[[(2R,3S,4R,5R)-3-[[(2R,3S,4R,5R)-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-3-[[(2R,3S,4R,5R)-3-[[(2R,3S,4R,5R)-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-4-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-4-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-4-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-4-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-4-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-4-oxidanyl-oxolan-2-yl]methyl [(2R,3S,4R,5R)-5-[2,4-bis(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 [(2R,3S,4R,5R)-5-(4-amino-2-keto-pyrimidin-1-yl)-3-[[(2R,3S,4R,5R)-5-(4-amino-2-keto-pyrimidin-1-yl)-3-[[(2R,3S,4R,5R)-3-[[(2R,3S,4R,5R)-3-[[(2R,3S,4R,5R)-5-(4-amino-2-keto-pyrimidin-1-yl)-3-[[(2R,3S,4R,5R)-3-[[(2R,3S,4R,5R)-5-(4-amino-2-keto-pyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-5-(2,4-diketopyrimidin-1-yl)-4-hydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-4-hydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-5-(2,4-diketopyrimidin-1-yl)-4-hydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-5-(2,4-diketopyrimidin-1-yl)-4-hydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-4-hydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-4-hydroxy-tetrahydrofuran-2-yl]methyl [(2R,3S,4R,5R)-5-(2,4-diketopyrimidin-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/C72H93N20O58P7/c73-33-1-9-85(65(107)77-33)57-42(99)41(98)26(137-57)18-129-151(115,116)145-54-30(141-62(47(54)104)90-14-6-38(95)82-70(90)112)22-133-154(121,122)147-53-29(140-61(46(53)103)88-12-4-36(76)80-68(88)110)21-132-156(125,126)149-55-32(143-63(48(55)105)91-15-7-39(96)83-71(91)113)24-135-157(127,128)150-56-31(142-64(49(56)106)92-16-8-40(97)84-72(92)114)23-134-155(123,124)148-52-28(139-60(45(52)102)87-11-3-35(75)79-67(87)109)20-131-153(119,120)146-51-27(138-59(44(51)101)86-10-2-34(74)78-66(86)108)19-130-152(117,118)144-50-25(17-93)136-58(43(50)100)89-13-5-37(94)81-69(89)111/h1-16,25-32,41-64,93,98-106H,17-24H2,(H,115,116)(H,117,118)(H,119,120)(H,121,122)(H,123,124)(H,125,126)(H,127,128)(H2,73,77,107)(H2,74,78,108)(H2,75,79,109)(H2,76,80,110)(H,81,94,111)(H,82,95,112)(H,83,96,113)(H,84,97,114)/t25-,26-,27-,28-,29-,30-,31-,32-,41-,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 QGYOBOXRYSXURK-ZQSSUWIESA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 -24.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 2382.3105900 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C72H93N20O58P7 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 2383.4 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(=O)NC4=O)COP(=O)(O)OC5C(OC(C5O)N6C=CC(=NC6=O)N)COP(=O)(O)OC7C(OC(C7O)N8C=CC(=O)NC8=O)COP(=O)(O)OC9C(OC(C9O)N1C=CC(=O)NC1=O)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(=O)NC1=O)CO)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O[C@@H]3[C@H](O[C@H]([C@@H]3O)N4C=CC(=O)NC4=O)COP(=O)(O)O[C@@H]5[C@H](O[C@H]([C@@H]5O)N6C=CC(=NC6=O)N)COP(=O)(O)O[C@@H]7[C@H](O[C@H]([C@@H]7O)N8C=CC(=O)NC8=O)COP(=O)(O)O[C@@H]9[C@H](O[C@H]([C@@H]9O)N1C=CC(=O)NC1=O)COP(=O)(O)O[C@@H]1[C@H](O[C@H]([C@@H]1O)N1C=CC(=NC1=O)N)COP(=O)(O)O[C@@H]1[C@H](O[C@H]([C@@H]1O)N1C=CC(=NC1=O)N)COP(=O)(O)O[C@@H]1[C@H](O[C@H]([C@@H]1O)N1C=CC(=O)NC1=O)CO)O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1100 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 2382.3105900 157 32 32 0 0 0 0 0 1 -1