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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 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40.6508 39.8928 14.6345 21.016 40.9355 37.6671 40.9739 18.0124 36.0928 4.9413 11.8449 16.0011 33.0901 21.308 20.9099 21.6912 29.6032 28.7563 28.9832 19.4059 19.0078 19.7891 38.4328 37.6974 37.2198 38.641 13.2125 12.3655 12.5925 41.9537 41.8166 40.9505 7.3114 9.2122 42.4538 40.3622 3.0368 40.1579 41.5883 2.6092 2.9234 3.742 40.1929 8.9637 9.7368 14.0612 15.135 31.5078 30.639 4.8986 5.6172 44.6131 44.1764 39.1748 38.1068 7.8554 4.865 7.0463 5.0617 2.9733 8.7729 -1.6685 9.5819 -3.8074 6.5915 -8.478 1.7806 8.1214 9.5109 2.8412 6.0054 5.4412 -0.0753 7.7508 5.5341 6.2373 11.2375 4.9572 -4.7074 1.9951 7.9639 9.848 -2.1685 7.9599 7.8554 9.4774 4.1958 -5.7754 3.9514 5.1662 -1.1685 9.5819 7.2607 -4.7585 4.483 -4.1164 9.6864 5.9224 -7.612 -11.2927 2.7806 -9.344 6.8608 4.1218 7.6341 6.0562 2.7654 9.3607 8.8499 5.6081 6.4585 4.0672 -2.5346 3.1812 8.1851 8.5874 -0.8025 -3.4984 10.5764 5.8484 -2.8564 9.8698 11.0987 1.0962 6.3819 3.8479 -1.1592 7.3347 -8.978 -9.7794 12.8252 -4.4983 -7.978 9.022 10.59 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13.6356 13.4087 12.5617 0.4498 -0.3315 -0.7295 10.4234 10.901 10.1656 -2.8919 6.3848 6.1579 5.311 1.7124 2.5784 2.4413 12.5629 5.2587 -2.3726 -13.1229 4.7186 -8.668 -10.369 1.833 1.0145 1.3287 -14.734 0.4706 1.2437 16.1352 16.1352 -8.5098 -7.8786 12.125 12.923 -3.5347 -2.5537 -16.1352 -16.023 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 5 5 5 6 6 6 5 6 5 6 5 6 6 6 5 6 5 6 5 6 6 5 6 5 5 6 5 6 6 6 6 5 6 6 8 8 8 8 5 8 8 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 93 93 94 94 95 95 96 96 97 97 98 98 99 99 100 100 101 101 102 102 103 103 104 104 105 105 106 106 107 107 108 108 109 109 110 110 111 111 112 112 113 113 114 114 115 115 118 118 122 123 124 125 126 127 128 129 130 131 134 137 138 139 140 141 144 145 146 147 148 149 152 155 156 159 161 164 165 168 171 172 174 176 178 179 180 181 182 188 189 190 193 194 195 196 197 198 200 202 203 206 214 216 217 224 226 228 230 235 178 184 179 185 180 186 181 187 188 191 189 192 195 199 198 201 203 205 206 211 214 215 184 207 185 208 186 209 187 210 191 212 192 213 230 231 199 225 201 227 205 229 215 233 211 232 231 236 19 20 21 23 153 154 157 158 25 26 160 162 93 94 95 96 97 98 31 28 167 169 99 38 100 170 39 175 101 102 177 46 103 47 193 194 196 197 204 200 202 110 207 208 216 209 210 217 212 213 224 226 228 225 227 229 232 233 235 236 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 10500 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 80 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 26 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 70 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07FFE03800000000000000000000000000122448912204081020000000000000000001E00100820000C14E18006030003C00710A842237674808000010002000800011800508110020081000E40000F17220300C0B030020000000000000000000000000000000000000000000000 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)-2-[[[(2R,3S,5R)-2-[[[(2R,3S,5R)-2-[[[(2R,3S,5R)-2-[[[(2R,3S,5R)-2-[[[(2R,3S,5R)-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-[[[(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]oxy-hydroxy-phosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)tetrahydrofuran-3-yl]oxy-hydroxy-phosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)tetrahydrofuran-3-yl]oxy-hydroxy-phosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)tetrahydrofuran-3-yl]oxy-hydroxy-phosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)tetrahydrofuran-3-yl]oxy-hydroxy-phosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)tetrahydrofuran-3-yl]oxy-hydroxy-phosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)tetrahydrofuran-3-yl]oxy-hydroxy-phosphoryl]oxymethyl]tetrahydrofuran-3-yl]oxy-hydroxy-phosphoryl]oxymethyl]tetrahydrofuran-3-yl] [(2R,3S,5R)-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)-3-phosphonooxy-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)-2-[[[(2R,3S,5R)-2-[[[(2R,3S,5R)-2-[[[(2R,3S,5R)-2-[[[(2R,3S,5R)-2-[[[(2R,3S,5R)-2-[[[(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]oxy-hydroxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxo-1-pyrimidinyl)-3-oxolanyl]oxy-hydroxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxo-1-pyrimidinyl)-3-oxolanyl]oxy-hydroxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxo-1-pyrimidinyl)-3-oxolanyl]oxy-hydroxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxo-1-pyrimidinyl)-3-oxolanyl]oxy-hydroxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxo-1-pyrimidinyl)-3-oxolanyl]oxy-hydroxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxo-1-pyrimidinyl)-3-oxolanyl]oxy-hydroxyphosphoryl]oxymethyl]-3-oxolanyl]oxy-hydroxyphosphoryl]oxymethyl]-3-oxolanyl] [(2R,3S,5R)-5-(5-methyl-2,4-dioxo-1-pyrimidinyl)-3-phosphonooxy-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>)-2-[[[(2<I>R</I>,3<I>S</I>,5<I>R</I>)-2-[[[(2<I>R</I>,3<I>S</I>,5<I>R</I>)-2-[[[(2<I>R</I>,3<I>S</I>,5<I>R</I>)-2-[[[(2<I>R</I>,3<I>S</I>,5<I>R</I>)-2-[[[(2<I>R</I>,3<I>S</I>,5<I>R</I>)-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-[[[(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]oxy-hydroxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)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>)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-phosphonooxyoxolan-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)-2-[[[(2R,3S,5R)-2-[[[(2R,3S,5R)-2-[[[(2R,3S,5R)-2-[[[(2R,3S,5R)-2-[[[(2R,3S,5R)-2-[[[(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]oxy-hydroxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl] [(2R,3S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-phosphonooxyoxolan-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)-2-[[[(2R,3S,5R)-2-[[[(2R,3S,5R)-2-[[[(2R,3S,5R)-2-[[[(2R,3S,5R)-2-[[[(2R,3S,5R)-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-[[[(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]oxy-oxidanyl-phosphoryl]oxymethyl]-5-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]oxolan-3-yl]oxy-oxidanyl-phosphoryl]oxymethyl]-5-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]oxolan-3-yl]oxy-oxidanyl-phosphoryl]oxymethyl]-5-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]oxolan-3-yl]oxy-oxidanyl-phosphoryl]oxymethyl]-5-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]oxolan-3-yl]oxy-oxidanyl-phosphoryl]oxymethyl]-5-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]oxolan-3-yl]oxy-oxidanyl-phosphoryl]oxymethyl]-5-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]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-phosphonooxy-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)-2-[[[(2R,3S,5R)-2-[[[(2R,3S,5R)-2-[[[(2R,3S,5R)-2-[[[(2R,3S,5R)-2-[[[(2R,3S,5R)-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-[[[(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]oxy-hydroxy-phosphoryl]oxymethyl]-5-(2,4-diketo-5-methyl-pyrimidin-1-yl)tetrahydrofuran-3-yl]oxy-hydroxy-phosphoryl]oxymethyl]-5-(2,4-diketo-5-methyl-pyrimidin-1-yl)tetrahydrofuran-3-yl]oxy-hydroxy-phosphoryl]oxymethyl]-5-(2,4-diketo-5-methyl-pyrimidin-1-yl)tetrahydrofuran-3-yl]oxy-hydroxy-phosphoryl]oxymethyl]-5-(2,4-diketo-5-methyl-pyrimidin-1-yl)tetrahydrofuran-3-yl]oxy-hydroxy-phosphoryl]oxymethyl]-5-(2,4-diketo-5-methyl-pyrimidin-1-yl)tetrahydrofuran-3-yl]oxy-hydroxy-phosphoryl]oxymethyl]-5-(2,4-diketo-5-methyl-pyrimidin-1-yl)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-phosphonooxy-tetrahydrofuran-2-yl]methyl hydrogen phosphate InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C115H153N29O80P12/c1-49-30-138(109(158)126-97(49)146)90-19-57(213-225(165,166)167)69(206-90)38-190-227(170,171)215-59-21-87(135-15-10-82(118)123-106(135)155)203-71(59)40-192-229(174,175)217-60-22-88(136-16-11-83(119)124-107(136)156)205-73(60)42-194-231(178,179)219-62-24-91(139-31-50(2)98(147)127-110(139)159)208-75(62)44-196-233(182,183)221-64-26-93(141-33-52(4)100(149)129-112(141)161)210-77(64)46-198-235(186,187)223-66-28-95(143-35-54(6)102(151)131-114(143)163)212-79(66)48-200-236(188,189)224-67-29-96(144-36-55(7)103(152)132-115(144)164)211-78(67)47-199-234(184,185)222-65-27-94(142-34-53(5)101(150)130-113(142)162)209-76(65)45-197-232(180,181)220-63-25-92(140-32-51(3)99(148)128-111(140)160)207-74(63)43-195-230(176,177)218-61-23-89(137-17-12-84(120)125-108(137)157)204-72(61)41-193-228(172,173)216-58-20-86(134-14-9-81(117)122-105(134)154)202-70(58)39-191-226(168,169)214-56-18-85(201-68(56)37-145)133-13-8-80(116)121-104(133)153/h8-17,30-36,56-79,85-96,145H,18-29,37-48H2,1-7H3,(H,168,169)(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)(H,188,189)(H2,116,121,153)(H2,117,122,154)(H2,118,123,155)(H2,119,124,156)(H2,120,125,157)(H,126,146,158)(H,127,147,159)(H,128,148,160)(H,129,149,161)(H,130,150,162)(H,131,151,163)(H,132,152,164)(H2,165,166,167)/t56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68+,69+,70+,71+,72+,73+,74+,75+,76+,77+,78+,79+,85+,86+,87+,88+,89+,90+,91+,92+,93+,94+,95+,96+/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 HWHNYMPKNUIKPU-DTASIZBZSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 -23.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 3592.5680444 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C115H153N29O80P12 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 3593.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(O)OC3CC(OC3COP(=O)(O)OC4CC(OC4COP(=O)(O)OC5CC(OC5COP(=O)(O)OC6CC(OC6COP(=O)(O)OC7CC(OC7COP(=O)(O)OC8CC(OC8COP(=O)(O)OC9CC(OC9COP(=O)(O)OC1CC(OC1COP(=O)(O)OC1CC(OC1COP(=O)(O)OC1CC(OC1COP(=O)(O)OC1CC(OC1CO)N1C=CC(=NC1=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)N1C=C(C(=O)NC1=O)C)N1C=C(C(=O)NC1=O)C)N1C=C(C(=O)NC1=O)C)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)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(=O)(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]8COP(=O)(O)O[C@H]9C[C@@H](O[C@@H]9COP(=O)(O)O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)O[C@H]1C[C@@H](O[C@@H]1CO)N1C=CC(=NC1=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)N1C=C(C(=O)NC1=O)C)N1C=C(C(=O)NC1=O)C)N1C=C(C(=O)NC1=O)C)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)OP(=O)(O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1450 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 3591.5646895 236 36 36 0 0 0 0 0 1 -1