70682083 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 16 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 6 6 6 6 7 7 7 7 8 8 8 8 9 9 10 10 11 11 12 12 13 14 15 15 16 17 18 18 19 20 21 22 23 24 24 25 26 27 28 29 30 31 34 35 38 39 39 40 41 42 44 45 46 47 48 50 51 52 53 54 55 55 55 56 56 56 57 57 57 58 58 58 59 59 59 60 60 60 61 61 61 62 62 62 63 63 63 64 64 64 65 65 65 66 66 67 67 68 68 69 69 69 70 70 70 71 71 71 72 72 72 73 73 73 74 74 75 75 76 76 76 77 77 77 78 78 79 79 79 80 81 81 81 82 83 83 83 84 84 85 86 86 86 87 87 87 88 89 89 90 90 90 91 91 92 93 93 94 94 94 95 95 96 96 97 97 97 98 99 99 100 100 101 101 101 102 102 103 103 104 104 104 105 106 106 107 107 110 110 112 112 113 113 115 115 116 116 117 117 118 118 120 120 125 125 126 126 127 127 128 128 130 130 130 131 131 131 132 132 132 136 136 136 137 137 5 14 20 29 32 13 21 30 33 17 22 31 36 16 25 34 19 23 35 37 27 28 38 43 26 45 46 49 74 80 75 82 78 85 84 88 72 73 89 92 76 81 94 98 87 91 95 93 99 103 105 102 96 100 101 196 197 199 200 201 215 112 216 108 109 111 114 221 222 119 121 122 123 124 129 134 80 106 108 82 107 109 85 110 111 88 113 114 92 116 119 98 120 121 105 127 129 108 122 194 109 123 195 111 124 198 121 134 205 114 133 119 135 129 138 133 223 224 135 225 226 138 227 228 74 77 139 75 79 140 91 141 93 142 78 83 143 80 144 145 95 146 82 147 148 149 84 86 150 151 85 152 153 99 154 155 88 156 157 89 90 158 159 100 160 92 161 162 163 164 165 166 167 96 102 168 169 170 97 171 98 172 173 174 175 176 177 178 103 104 179 180 181 112 182 105 183 184 185 115 186 117 187 118 188 189 190 125 191 122 130 128 192 123 131 124 132 126 193 133 202 134 136 137 203 135 204 206 207 208 209 210 211 212 213 214 217 218 219 138 220 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 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 2 2 2 2 1 1 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 2 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 72 13 77 74 139 2 1 73 14 79 75 140 2 1 74 9 72 91 141 1 1 75 10 73 93 142 1 1 76 16 83 78 143 2 1 78 11 76 95 146 1 1 80 9 55 77 149 1 1 81 17 86 84 150 2 1 82 10 56 79 151 1 1 84 12 81 99 154 1 1 85 11 57 83 155 1 1 87 19 90 89 158 2 1 88 12 58 86 159 1 1 89 15 87 100 160 1 1 92 15 59 90 165 1 1 94 18 96 102 168 1 1 96 26 97 94 171 2 1 98 18 60 97 174 1 1 101 28 104 103 179 2 1 103 24 101 112 182 1 1 105 24 61 104 185 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 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4.9931 20.8249 14.7341 11.5257 19.0615 2.4158 18.2268 16.2341 11.5257 24.834 24.8495 4.6453 18.7014 19.0928 16.2341 12.3917 4.11 26.334 26.4968 17.4142 27.834 26.8569 15.7669 15.7781 17.0705 16.2781 17.9365 11.0257 16.4472 12.0257 16.3273 17.3608 22.2952 16.7341 10.7167 22.2952 11.5257 23.2462 23.5223 23.834 22.7792 24.3883 15.8713 24.1804 18.85 6.8666 12.6135 6.1974 5.2839 5.3884 21.4862 21.801 21.0808 7.8611 21.2887 20.0863 19.6795 19.0928 15.2341 18.2268 16.7341 10.6597 12.3917 22.2022 25.334 25.334 19.9588 24.5405 14.7341 10.6597 25.8277 3.6942 4.8532 19.9588 15.2341 11.5257 26.334 2.9511 18.0322 25.2097 18.3924 20.8249 13.7341 9.7936 26.834 3.159 26.1878 2 17.0541 16.7451 15.4404 17.5904 16.6683 18.4183 10.4133 15.9456 16.7572 12.6381 15.7904 15.9629 17.3283 21.7427 16.1149 10.4067 10.1503 22.3922 12.0781 22.994 23.7832 22.9435 24.1155 22.389 24.6405 24.978 15.4407 15.3573 23.9582 18.5033 19.296 7.2042 12.0562 12.7844 6.7963 4.6774 5.0923 4.8096 20.8902 21.2144 21.2752 22.0333 20.8586 7.6902 8.4183 21.3211 19.4966 20.2152 19.5191 19.0928 14.9241 10.1227 22.3522 22.8207 25.024 23.9341 3.5653 19.0928 16.5441 15.0291 14.94 12.9286 20.6149 9.8404 21.4809 26.644 18.2238 25.0181 4.2389 21.1349 21.3618 20.5149 13.7341 13.1141 13.7341 10.1036 9.2567 9.4836 20.0291 22.8732 1.8084 1.4103 2.1916 16.6392 5.048 6.9378 28.144 28.144 26.6653 27.4634 15.5753 15.3521 -4.1687 -3.1746 -5.9722 -1.499 -5.1632 1.6711 5.2278 -8.1536 -6.0186 -0.2952 -3.5076 -0.0089 -6.7812 -2.7678 4.655 -5.2677 -1.9057 -4.8971 2.0778 -4.0881 -5.1632 -1.0923 1.2644 8.4001 -5.0587 -7.4844 4.2767 6.1788 -2.261 -5.3844 -0.5854 -3.5813 -6.56 -6.1577 2.5846 -2.4125 0.7576 5.5368 9.3014 -9.0131 1.5414 -1.9199 4.9188 -2.55 -8.8227 -8.8967 4.1347 -3.1487 -7.4104 -9.0131 3.2735 1.0801 9.6331 -2.4285 -7.5131 0.6754 -1.9199 -0.8179 5.2937 -4.4359 7.9389 -9.0131 2.4074 -0.4199 -2.7886 -1.684 5.8289 9.0979 -0.8179 7.5231 8.5626 -6.6767 -1.7733 -5.8107 -1.2733 -4.4587 -7.4198 -4.4587 -1.1042 -7.0131 -1.318 -0.1906 -3.5076 -0.3179 -2.9199 -1.627 3.0724 -0.8179 3.7415 3.5724 -4.8971 4.5505 -1.68 -5.7632 -5.2677 -6.5063 -6.0996 -5.105 0.2698 3.5336 6.922 -5.8677 7.9001 6.8174 7.731 -7.0131 0.6754 -8.5131 1.5414 -1.4199 -1.4199 8.3069 0.0481 -1.684 -7.5131 6.2447 1.5414 -0.4199 5.0857 -4.7449 -3.4578 -8.5131 2.4074 0.0801 0.0481 -4.0758 7.1958 6.9878 8.89 -7.0131 1.5414 0.0801 -0.8179 -3.0976 6.7799 -4.3848 7.4037 8.3547 -6.1567 -2.111 -5.3288 -0.8831 -4.3617 -7.7843 -7.9568 -4.3617 -0.7942 -1.6058 -7.6323 -1.0365 -0.2231 -2.9707 -3.7598 0.2944 -2.6384 -2.1934 -1.937 2.8502 -1.3704 4.2233 3.006 3.764 -4.4511 -5.2438 5.1293 -2.194 -2.1107 -5.2432 -5.5395 -5.8637 -6.6668 -5.9707 -6.6892 -5.3272 0.4407 -0.2874 3.205 2.9587 6.3432 -6.4637 -6.1395 8.5193 6.6259 6.211 8.3299 -6.3931 0.1385 -1.7299 7.7053 8.3501 0.585 6.3736 -5.3514 -9.6331 2.9444 -2.1962 -4.7678 -0.1099 -0.0839 -6.5221 2.6494 0.585 6.6061 7.5775 -2.1822 -7.55 -6.7031 -6.4762 2.1614 1.5414 0.9214 0.6171 0.3901 -0.4568 5.1219 9.5536 -3.7952 -4.5764 -4.9745 6.9429 -9.4292 -8.7678 -0.281 -1.3549 8.1127 7.3942 9.1523 8.1019 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 6 5 5 6 5 6 5 6 6 5 6 6 5 5 5 6 5 6 5 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 55 55 56 56 57 57 58 58 59 59 60 60 61 61 62 62 63 63 64 64 65 65 66 66 67 67 68 68 72 73 74 75 76 78 80 81 82 84 85 87 88 89 92 94 96 98 101 103 105 106 107 110 113 115 116 117 118 120 125 126 127 128 137 106 108 107 109 110 111 113 114 116 119 120 121 127 129 108 122 109 123 111 124 121 134 114 133 119 135 129 138 13 14 91 93 16 95 55 17 56 99 57 19 58 100 59 102 26 60 28 112 61 115 117 118 125 122 128 123 124 126 133 134 137 135 138 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5590 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 47 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 16 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 40 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07FFE03C00000000000000000000000000122448912204081020000000000000000001E00100820000C14E18006030003C00710A842237674808000010002000800011800508110020081000E40000F17220300C0B030020000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(2R,3S,5R)-5-(4-amino-2-oxo-pyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxo-pyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxo-pyrimidin-1-yl)-2-(hydroxymethyl)tetrahydrofuran-3-yl]oxy-hydroxy-phosphoryl]oxymethyl]tetrahydrofuran-3-yl]oxy-hydroxy-phosphoryl]oxymethyl]tetrahydrofuran-3-yl] [(2R,3S,5R)-3-[hydroxy-[[(2R,3S,5R)-3-[hydroxy-[[(2R,3S,5R)-3-[hydroxy-[[(2R,3S,5R)-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)-3-phosphonooxy-tetrahydrofuran-2-yl]methoxy]phosphinothioyl]oxy-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)tetrahydrofuran-2-yl]methoxy]phosphoryl]oxy-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)tetrahydrofuran-2-yl]methoxy]phosphoryl]oxy-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)tetrahydrofuran-2-yl]methyl hydrogen phosphate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(2R,3S,5R)-5-(4-amino-2-oxo-1-pyrimidinyl)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxo-1-pyrimidinyl)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxo-1-pyrimidinyl)-2-(hydroxymethyl)-3-oxolanyl]oxy-hydroxyphosphoryl]oxymethyl]-3-oxolanyl]oxy-hydroxyphosphoryl]oxymethyl]-3-oxolanyl] [(2R,3S,5R)-3-[hydroxy-[[(2R,3S,5R)-3-[hydroxy-[[(2R,3S,5R)-3-[hydroxy-[[(2R,3S,5R)-5-(5-methyl-2,4-dioxo-1-pyrimidinyl)-3-phosphonooxy-2-oxolanyl]methoxy]phosphinothioyl]oxy-5-(5-methyl-2,4-dioxo-1-pyrimidinyl)-2-oxolanyl]methoxy]phosphoryl]oxy-5-(5-methyl-2,4-dioxo-1-pyrimidinyl)-2-oxolanyl]methoxy]phosphoryl]oxy-5-(5-methyl-2,4-dioxo-1-pyrimidinyl)-2-oxolanyl]methyl 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>,5<I>R</I>)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(2<I>R</I>,3<I>S</I>,5<I>R</I>)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(2<I>R</I>,3<I>S</I>,5<I>R</I>)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl] [(2<I>R</I>,3<I>S</I>,5<I>R</I>)-3-[hydroxy-[[(2<I>R</I>,3<I>S</I>,5<I>R</I>)-3-[hydroxy-[[(2<I>R</I>,3<I>S</I>,5<I>R</I>)-3-[hydroxy-[[(2<I>R</I>,3<I>S</I>,5<I>R</I>)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-phosphonooxyoxolan-2-yl]methoxy]phosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl] [(2R,3S,5R)-3-[hydroxy-[[(2R,3S,5R)-3-[hydroxy-[[(2R,3S,5R)-3-[hydroxy-[[(2R,3S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-phosphonooxyoxolan-2-yl]methoxy]phosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(2R,3S,5R)-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-oxidanyl-phosphoryl]oxymethyl]oxolan-3-yl]oxy-oxidanyl-phosphoryl]oxymethyl]oxolan-3-yl] [(2R,3S,5R)-5-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-3-[[(2R,3S,5R)-5-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-3-[[(2R,3S,5R)-5-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-3-[[(2R,3S,5R)-5-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphinothioyl]oxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxolan-2-yl]methyl hydrogen phosphate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(2R,3S,5R)-5-(4-amino-2-keto-pyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(4-amino-2-keto-pyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(4-amino-2-keto-pyrimidin-1-yl)-2-methylol-tetrahydrofuran-3-yl]oxy-hydroxy-phosphoryl]oxymethyl]tetrahydrofuran-3-yl]oxy-hydroxy-phosphoryl]oxymethyl]tetrahydrofuran-3-yl] [(2R,3S,5R)-5-(2,4-diketo-5-methyl-pyrimidin-1-yl)-3-[[(2R,3S,5R)-5-(2,4-diketo-5-methyl-pyrimidin-1-yl)-3-[[(2R,3S,5R)-5-(2,4-diketo-5-methyl-pyrimidin-1-yl)-3-[[(2R,3S,5R)-5-(2,4-diketo-5-methyl-pyrimidin-1-yl)-3-phosphonooxy-tetrahydrofuran-2-yl]methoxy-hydroxy-thiophosphoryl]oxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-tetrahydrofuran-2-yl]methyl hydrogen phosphate InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C67H90N17O46P7S/c1-29-18-81(64(93)74-57(29)86)53-12-34(124-131(97,98)99)46(123-53)28-116-137(110,138)130-39-17-56(84-21-32(4)60(89)77-67(84)96)122-45(39)27-115-136(108,109)129-38-16-55(83-20-31(3)59(88)76-66(83)95)121-44(38)26-114-135(106,107)128-37-15-54(82-19-30(2)58(87)75-65(82)94)120-43(37)25-113-134(104,105)127-36-14-52(80-10-7-49(70)73-63(80)92)119-42(36)24-112-133(102,103)126-35-13-51(79-9-6-48(69)72-62(79)91)118-41(35)23-111-132(100,101)125-33-11-50(117-40(33)22-85)78-8-5-47(68)71-61(78)90/h5-10,18-21,33-46,50-56,85H,11-17,22-28H2,1-4H3,(H,100,101)(H,102,103)(H,104,105)(H,106,107)(H,108,109)(H,110,138)(H2,68,71,90)(H2,69,72,91)(H2,70,73,92)(H,74,86,93)(H,75,87,94)(H,76,88,95)(H,77,89,96)(H2,97,98,99)/t33-,34-,35-,36-,37-,38-,39-,40+,41+,42+,43+,44+,45+,46+,50+,51+,52+,53+,54+,55+,56+,137?/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 ITODQGMNEPLCBL-BGSCRLNJSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 -12.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 2117.3109886 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C67H90N17O46P7S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 2118.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=S)(O)OC3CC(OC3COP(=O)(O)OC4CC(OC4COP(=O)(O)OC5CC(OC5COP(=O)(O)OC6CC(OC6COP(=O)(O)OC7CC(OC7COP(=O)(O)OC8CC(OC8CO)N9C=CC(=NC9=O)N)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)N1C=C(C(=O)NC1=O)C)N1C=C(C(=O)NC1=O)C)N1C=C(C(=O)NC1=O)C)OP(=O)(O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=S)(O)O[C@H]3C[C@@H](O[C@@H]3COP(=O)(O)O[C@H]4C[C@@H](O[C@@H]4COP(=O)(O)O[C@H]5C[C@@H](O[C@@H]5COP(=O)(O)O[C@H]6C[C@@H](O[C@@H]6COP(=O)(O)O[C@H]7C[C@@H](O[C@@H]7COP(=O)(O)O[C@H]8C[C@@H](O[C@@H]8CO)N9C=CC(=NC9=O)N)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)N1C=C(C(=O)NC1=O)C)N1C=C(C(=O)NC1=O)C)N1C=C(C(=O)NC1=O)C)OP(=O)(O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 875 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 2117.3109886 138 21 21 0 0 0 0 0 1 -1