16197466 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 16 16 16 16 16 16 16 16 16 16 16 16 16 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 7 7 7 7 7 7 7 7 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1 99 26 58 98 176 3 1 101 27 59 100 179 3 1 108 41 109 110 192 3 1 109 38 108 117 193 3 1 111 38 60 110 196 3 1 112 42 113 116 197 3 1 113 44 112 114 198 3 1 115 42 61 114 201 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 20.9297 19.3117 16.665 16.8741 23.2741 23.4831 14.3207 12.7027 28.94 27.322 10.056 10.2651 29.5809 29.0741 20.1207 16.7696 23.3786 13.5117 28.131 10.1605 29.9876 20.1326 19.6609 26.2699 13.5236 31.1914 13.0519 20.7085 17.7641 24.3731 14.0995 28.7188 11.1551 19.5329 22.3841 15.775 27.5432 30.6693 12.9239 30.3943 30.9011 6.9146 9.166 7.4904 28.6152 17.487 20.5839 27.1929 10.878 31.296 13.9749 33.6201 6.001 18.3531 18.8519 25.4609 11.744 32.162 12.2428 32.3329 5.135 16.621 19.7179 26.3269 10.012 33.028 13.1089 33.9802 15.755 18.8519 25.4609 9.1459 4.269 34.7601 12.2428 34.3403 2.5369 20.3018 18.3519 24.9609 13.6927 20.8018 19.3519 25.9609 14.1927 19.3236 18.0429 24.6519 29.7133 12.7146 19.2191 18.8519 30.2133 25.4609 12.6101 11.7428 12.7428 30.3824 31.296 11.4338 12.2428 19.9397 21.7963 15.1873 26.5487 13.3306 29.8065 31.0057 30.2625 31.8717 31.6638 7.5837 7.0837 6.1056 6.001 8.5782 29.2844 18.3531 17.9858 24.5949 11.744 17.487 19.7179 26.3269 10.878 33.028 11.3768 32.162 13.1089 17.487 17.9858 24.5949 10.878 32.0239 33.894 33.3111 11.3768 16.621 18.8519 25.4609 10.012 33.894 4.269 12.2428 5.135 32.693 33.6712 3.403 3.403 20.9209 17.7395 24.3485 13.3026 21.0239 19.9642 26.5733 14.4149 19.2588 18.7036 17.7329 17.4765 24.3419 24.0855 29.3756 12.6498 12.0946 18.6991 19.4043 30.6035 24.9085 12.6425 11.1305 13.3552 29.8808 30.6924 31.8159 11.1238 10.8674 12.7953 20.4537 20.3703 21.6254 22.3535 15.0164 15.7445 25.9914 26.7196 13.8446 13.7613 29.3759 29.2925 30.4269 29.8723 32.1239 32.4614 31.4416 7.8059 7.7029 6.0408 5.4856 5.4811 8.4073 9.1355 28.7586 29.5166 18.89 17.4489 24.0579 12.281 33.028 10.8399 17.487 17.4489 24.0579 10.878 7.126 31.4174 34.431 10.8399 28.8068 4.269 32.5014 2.866 15.755 15.218 18.3149 19.3888 24.924 25.9978 8.609 9.1459 35.297 34.7601 11.7059 12.7798 34.1487 34.9468 2 2.5369 -2.281 -3.4566 -2.0362 -0.0472 -5.852 -3.8629 1.5347 0.3591 -5.0787 -6.2542 1.7795 3.7685 -1.9552 -3.2755 -2.8688 -1.0417 -4.8574 0.9469 -5.6664 2.774 -2.8688 -6.2005 0.6138 -3.2019 -2.3848 -5.7128 4.4296 -3.6778 -1.1462 -4.962 0.1379 -6.4755 2.6695 -2.0598 -4.7529 -0.9372 -4.8574 0.1151 1.7559 -3.7823 -2.4621 1.4309 2.8785 3.9536 -0.2632 -4.7938 2.2016 -1.6141 -0.9781 -8.7073 6.0173 -0.4052 -0.1624 -6.2938 2.2016 -1.6141 -2.4781 -7.2073 6.0173 0.7538 1.3376 -6.2938 3.7016 -0.1141 -2.4781 -8.7073 7.5173 1.289 -7.7938 5.2016 1.3859 -3.9781 -0.1624 -8.7073 9.0173 2.9832 -0.1624 -4.5914 -0.3372 -4.1529 -0.7756 -5.4574 -0.3372 -4.1529 -1.6417 -4.7993 0.6138 -3.2019 -6.3709 -0.9836 -5.7938 1.2016 -5.5049 -2.6141 -1.9781 3.4785 3.4785 -7.1141 -6.7073 4.4296 5.0173 -1.1462 -5.5619 -1.7462 -4.962 2.6695 -4.5914 -1.4675 -0.7984 -0.9675 0.0106 2.174 3.0401 2.8322 1.8376 2.0695 -1.0063 -7.2938 2.7016 -1.1141 -3.4781 -5.7938 2.7016 -1.1141 -1.9781 -6.7073 6.5173 -8.2073 6.5173 -7.7938 3.7016 -0.1141 -3.9781 1.7048 -7.2073 0.5458 7.5173 -7.2938 4.2016 0.3859 -3.4781 -8.2073 1.8376 8.0173 0.3376 2.448 2.24 1.3376 0.3376 -4.5589 -0.2402 -4.056 -0.2938 -6.0362 -0.2402 -4.056 -2.2205 -4.1827 -4.7993 1.1508 0.3617 -2.665 -3.4541 -5.851 -0.367 -0.9836 -5.4561 1.4831 -5.0231 -2.3326 -2.5972 3.5755 3.5755 -7.4785 -7.651 -6.3697 4.9665 4.1774 5.2988 -1.4929 -0.7002 -6.1579 -5.8337 -2.3422 -2.018 -5.2338 -5.5579 2.3228 3.1155 -4.1454 -4.9381 -1.6897 -0.3166 -1.5339 -0.776 0.5894 1.5952 3.0725 3.4488 2.8322 2.1753 1.4735 1.7977 -1.3349 -1.5812 -7.6038 2.3916 -1.4241 -3.7881 -6.0873 6.2073 -8.4138 4.0116 0.1959 -4.5981 4.4552 1.8337 -6.8973 7.8273 0.3265 2.4576 3.0376 1.6476 -8.4138 -7.4838 5.5116 5.5116 1.6959 1.6959 -3.6681 -4.5981 -8.3973 -9.3273 9.3273 9.3273 3.5728 2.8543 0.1476 -0.7824 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 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 54 54 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 73 73 78 79 80 81 82 83 84 85 89 91 92 93 94 95 96 97 99 101 108 109 111 112 113 115 118 119 120 121 126 127 130 131 132 133 134 135 137 143 146 148 118 122 119 123 120 124 121 125 126 128 127 129 134 136 143 145 122 138 123 139 124 140 125 141 128 142 129 144 136 147 145 149 28 29 30 31 103 102 105 104 32 54 55 107 56 57 33 106 58 59 41 117 60 116 44 61 130 131 132 133 135 137 138 139 140 141 146 142 144 148 147 149 -7 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6110 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 46 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 10 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 00000371F07FFE03F80000000000000000000000000122448912204081020000000000000000001E00100820000814E18006010003400710A800226674008000010002000800001800108110020080000E4000071602030000B030020000000000000000000000000000000000000000000000 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-(hydroxymethyl)tetrahydrofuran-3-yl]oxy-sulfido-phosphinothioyl]oxymethyl]tetrahydrofuran-3-yl]oxy-sulfido-phosphinothioyl]oxymethyl]tetrahydrofuran-3-yl]oxy-sulfido-phosphinothioyl]oxymethyl]tetrahydrofuran-3-yl]oxy-sulfido-phosphinothioyl]oxymethyl]tetrahydrofuran-3-yl]oxy-sulfido-phosphinothioyl]oxymethyl]tetrahydrofuran-3-yl]oxy-sulfido-phosphinothioyl]oxymethyl]tetrahydrofuran-3-yl]oxy-sulfido-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-(hydroxymethyl)-3-oxolanyl]oxy-sulfidophosphinothioyl]oxymethyl]-3-oxolanyl]oxy-sulfidophosphinothioyl]oxymethyl]-3-oxolanyl]oxy-sulfidophosphinothioyl]oxymethyl]-3-oxolanyl]oxy-sulfidophosphinothioyl]oxymethyl]-3-oxolanyl]oxy-sulfidophosphinothioyl]oxymethyl]-3-oxolanyl]oxy-sulfidophosphinothioyl]oxymethyl]-3-oxolanyl]oxy-sulfidophosphinothioyl]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-(hydroxymethyl)oxolan-3-yl]oxy-sulfidophosphinothioyl]oxymethyl]oxolan-3-yl]oxy-sulfidophosphinothioyl]oxymethyl]oxolan-3-yl]oxy-sulfidophosphinothioyl]oxymethyl]oxolan-3-yl]oxy-sulfidophosphinothioyl]oxymethyl]oxolan-3-yl]oxy-sulfidophosphinothioyl]oxymethyl]oxolan-3-yl]oxy-sulfidophosphinothioyl]oxymethyl]oxolan-3-yl]oxy-sulfidophosphinothioyl]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-(hydroxymethyl)oxolan-3-yl]oxy-sulfidophosphinothioyl]oxymethyl]oxolan-3-yl]oxy-sulfidophosphinothioyl]oxymethyl]oxolan-3-yl]oxy-sulfidophosphinothioyl]oxymethyl]oxolan-3-yl]oxy-sulfidophosphinothioyl]oxymethyl]oxolan-3-yl]oxy-sulfidophosphinothioyl]oxymethyl]oxolan-3-yl]oxy-sulfidophosphinothioyl]oxymethyl]oxolan-3-yl]oxy-sulfidophosphinothioyl]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-(hydroxymethyl)oxolan-3-yl]oxy-sulfanidyl-phosphinothioyl]oxymethyl]oxolan-3-yl]oxy-sulfanidyl-phosphinothioyl]oxymethyl]oxolan-3-yl]oxy-sulfanidyl-phosphinothioyl]oxymethyl]oxolan-3-yl]oxy-sulfanidyl-phosphinothioyl]oxymethyl]oxolan-3-yl]oxy-sulfanidyl-phosphinothioyl]oxymethyl]oxolan-3-yl]oxy-sulfanidyl-phosphinothioyl]oxymethyl]oxolan-3-yl]oxy-sulfanidyl-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-methylol-tetrahydrofuran-3-yl]oxy-sulfido-thiophosphoryl]oxymethyl]tetrahydrofuran-3-yl]oxy-sulfido-thiophosphoryl]oxymethyl]tetrahydrofuran-3-yl]oxy-sulfido-thiophosphoryl]oxymethyl]tetrahydrofuran-3-yl]oxy-sulfido-thiophosphoryl]oxymethyl]tetrahydrofuran-3-yl]oxy-sulfido-thiophosphoryl]oxymethyl]tetrahydrofuran-3-yl]oxy-sulfido-thiophosphoryl]oxymethyl]tetrahydrofuran-3-yl]oxy-sulfido-thiophosphoryl]oxymethyl]-4-hydroxy-tetrahydrofuran-2-yl]pyrimidin-2-one InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C72H97N24O32P7S14/c73-49-1-9-89(65(99)81-49)57-17-33(98)42(115-57)26-107-129(136,137)123-35-19-59(91-11-3-51(75)83-67(91)101)117-44(35)28-109-131(140,141)125-37-21-61(93-13-5-53(77)85-69(93)103)119-46(37)30-111-133(144,145)127-39-23-63(95-15-7-55(79)87-71(95)105)121-48(39)32-113-135(148,149)128-40-24-64(96-16-8-56(80)88-72(96)106)120-47(40)31-112-134(146,147)126-38-22-62(94-14-6-54(78)86-70(94)104)118-45(38)29-110-132(142,143)124-36-20-60(92-12-4-52(76)84-68(92)102)116-43(36)27-108-130(138,139)122-34-18-58(114-41(34)25-97)90-10-2-50(74)82-66(90)100/h1-16,33-48,57-64,97-98H,17-32H2,(H,136,137)(H,138,139)(H,140,141)(H,142,143)(H,144,145)(H,146,147)(H,148,149)(H2,73,81,99)(H2,74,82,100)(H2,75,83,101)(H2,76,84,102)(H2,77,85,103)(H2,78,86,104)(H2,79,87,105)(H2,80,88,106)/p-7 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 KTFVILQPXBMOJP-UHFFFAOYSA-G Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 0.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 2467.0406272 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C72H90N24O32P7S14-7 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 2469.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1C(C(OC1N2C=CC(=NC2=O)N)COP(=S)(OC3CC(OC3COP(=S)(OC4CC(OC4COP(=S)(OC5CC(OC5COP(=S)(OC6CC(OC6COP(=S)(OC7CC(OC7COP(=S)(OC8CC(OC8COP(=S)(OC9CC(OC9CO)N1C=CC(=NC1=O)N)[S-])N1C=CC(=NC1=O)N)[S-])N1C=CC(=NC1=O)N)[S-])N1C=CC(=NC1=O)N)[S-])N1C=CC(=NC1=O)N)[S-])N1C=CC(=NC1=O)N)[S-])N1C=CC(=NC1=O)N)[S-])O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1C(C(OC1N2C=CC(=NC2=O)N)COP(=S)(OC3CC(OC3COP(=S)(OC4CC(OC4COP(=S)(OC5CC(OC5COP(=S)(OC6CC(OC6COP(=S)(OC7CC(OC7COP(=S)(OC8CC(OC8COP(=S)(OC9CC(OC9CO)N1C=CC(=NC1=O)N)[S-])N1C=CC(=NC1=O)N)[S-])N1C=CC(=NC1=O)N)[S-])N1C=CC(=NC1=O)N)[S-])N1C=CC(=NC1=O)N)[S-])N1C=CC(=NC1=O)N)[S-])N1C=CC(=NC1=O)N)[S-])O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 945 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 2467.0406272 149 24 0 24 0 0 0 0 1 -1