16197465 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 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 15 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 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 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 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 1 1 -1 3 -1 5 -1 7 -1 9 -1 11 -1 13 -1 15 -1 17 -1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 30 30 31 31 32 32 33 33 34 34 35 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 51 52 53 54 54 55 56 56 57 57 58 59 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29.5241 7.3659 18.3531 18.8519 25.4609 11.744 32.162 12.2428 32.3329 5.135 27.8015 5.6338 16.621 19.7179 26.3269 10.012 33.028 13.1089 33.9802 3.403 28.506 15.755 18.8519 25.4609 9.1459 34.7601 12.2428 34.3403 6.4999 2.5369 27.4879 5.6338 20.3018 18.3519 24.9609 13.6927 29.7133 20.8018 19.3519 25.9609 14.1927 11.7428 30.2133 12.7428 19.3236 18.0429 24.6519 12.7146 30.3824 11.4338 19.2191 18.8519 25.4609 12.6101 31.0057 31.296 12.2428 30.2625 7.0837 7.5837 31.8717 31.6638 6.1056 6.001 19.9397 21.7963 15.1873 26.5487 13.3306 29.8065 8.5782 29.2844 28.5642 27.5696 28.7721 27.906 6.1338 5.1338 4.8248 5.6338 6.7216 27.0696 18.3531 17.9858 24.5949 11.744 33.028 11.3768 17.487 19.7179 26.3269 10.878 32.162 13.1089 32.0239 33.3111 5.135 4.269 17.487 17.9858 24.5949 10.878 33.894 11.3768 32.693 26.888 4.269 16.621 18.8519 25.4609 10.012 28.6105 33.894 12.2428 33.6712 3.403 4.7678 6.4999 26.7834 27.5925 4.7678 5.6338 19.9116 17.7395 24.3485 13.3026 29.3756 21.0239 19.9642 26.5733 14.4149 11.1305 30.6035 13.3552 19.2588 18.7036 17.7329 17.4765 24.3419 24.0855 12.6498 12.0946 29.8808 30.6924 11.1238 10.8674 18.6991 19.4043 24.9085 12.0901 30.4269 31.8159 12.7953 29.8723 7.7029 7.8059 32.1239 32.4614 31.4416 6.0408 5.4856 5.4811 20.4537 20.3703 21.6254 22.3535 15.0164 15.7445 25.9914 26.7196 13.8446 13.7613 29.3759 29.2925 8.4073 9.1355 28.7586 29.5166 29.163 26.9505 29.3617 29.0242 27.3272 6.7462 4.5215 4.5148 4.2584 6.1862 7.2356 7.1523 26.5947 26.5947 18.89 17.4489 24.0579 12.281 33.028 10.8399 31.4174 5.672 17.487 17.4489 24.0579 10.878 34.431 10.8399 32.5014 3.9294 26.3864 4.269 27.2596 4.2309 26.217 4.2309 15.755 15.218 18.3149 19.3888 24.924 25.9978 8.609 9.1459 35.297 34.7601 11.7059 12.7798 34.9468 34.1487 2 2.5369 27.9895 26.9215 5.0969 6.1708 -4.1889 -5.3644 -3.9441 -1.955 -7.7598 -5.7708 -0.3732 -1.5487 -6.9865 -8.1621 -0.1284 1.8607 -3.8631 -5.1834 3.4426 2.267 -0.911 -1.529 -4.7767 -2.9496 -6.7653 -0.9609 -7.5743 0.8662 -4.7767 2.8548 -1.22 -8.1084 -1.294 -5.1097 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-2.6902 6.2949 6.1826 11.2352 11.2352 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 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 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 81 81 82 82 83 83 84 84 85 85 86 86 94 94 98 99 100 101 102 103 104 105 106 107 108 109 116 117 118 119 120 121 122 123 124 125 127 129 138 139 141 142 143 145 148 149 150 151 152 153 160 162 164 165 166 167 168 169 170 171 172 182 184 186 148 154 149 155 150 156 151 157 152 158 153 159 160 161 162 163 171 177 182 183 154 173 155 174 156 175 157 176 158 178 159 179 161 180 163 181 177 185 183 187 36 37 38 39 40 131 130 133 132 41 135 134 68 69 70 71 42 72 73 137 47 136 74 75 53 147 76 146 56 77 164 165 166 167 168 169 170 172 173 174 175 176 178 179 180 184 181 186 185 187 -9 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7990 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 12 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 56 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-[[[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]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-[[[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]-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-[[[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]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-[[[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]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-[[[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]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-[[[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]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/C90H121N30O40P9S18/c91-61-1-11-111(81(123)101-61)71-21-41(122)52(143-71)32-133-161(170,171)153-43-23-73(113-13-3-63(93)103-83(113)125)145-54(43)34-135-163(174,175)155-45-25-75(115-15-5-65(95)105-85(115)127)147-56(45)36-137-165(178,179)157-47-27-77(117-17-7-67(97)107-87(117)129)149-58(47)38-139-167(182,183)159-49-29-79(119-19-9-69(99)109-89(119)131)151-60(49)40-141-169(186,187)160-50-30-80(120-20-10-70(100)110-90(120)132)150-59(50)39-140-168(184,185)158-48-28-78(118-18-8-68(98)108-88(118)130)148-57(48)37-138-166(180,181)156-46-26-76(116-16-6-66(96)106-86(116)128)146-55(46)35-136-164(176,177)154-44-24-74(114-14-4-64(94)104-84(114)126)144-53(44)33-134-162(172,173)152-42-22-72(142-51(42)31-121)112-12-2-62(92)102-82(112)124/h1-20,41-60,71-80,121-122H,21-40H2,(H,170,171)(H,172,173)(H,174,175)(H,176,177)(H,178,179)(H,180,181)(H,182,183)(H,184,185)(H,186,187)(H2,91,101,123)(H2,92,102,124)(H2,93,103,125)(H2,94,104,126)(H2,95,105,127)(H2,96,106,128)(H2,97,107,129)(H2,98,108,130)(H2,99,109,131)(H2,100,110,132)/p-9 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 YFYDNBWBBOVTTO-UHFFFAOYSA-E Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 1.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 3107.0263476 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C90H112N30O40P9S18-9 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 3110 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(OC9COP(=S)(OC1CC(OC1COP(=S)(OC1CC(OC1CO)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-])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(OC9COP(=S)(OC1CC(OC1COP(=S)(OC1CC(OC1CO)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-])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 1180 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 3107.0263476 187 30 0 30 0 0 0 0 1 -1