70699396 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 35 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 8 8 9 9 10 10 11 12 13 14 15 16 16 17 18 19 20 20 21 22 23 23 24 25 26 30 31 31 32 35 36 37 38 39 40 41 42 43 44 45 46 46 46 47 47 47 48 48 48 49 49 49 50 50 50 51 51 51 52 52 52 53 53 53 54 54 54 55 55 56 56 56 57 57 57 58 58 58 59 59 59 60 60 60 61 61 62 62 63 63 63 64 64 64 65 65 65 66 66 66 67 67 68 69 70 70 71 71 71 72 72 72 73 74 75 75 76 76 77 77 77 78 78 79 79 80 80 81 81 81 82 83 83 83 84 84 85 85 85 86 87 87 88 88 90 90 92 92 94 94 95 95 98 98 99 100 100 101 101 102 102 106 106 109 109 111 111 99 11 15 24 27 12 18 25 28 13 17 26 29 14 22 30 33 19 21 32 34 62 68 61 69 67 73 70 74 59 60 65 66 75 80 82 76 78 77 83 86 79 87 84 159 160 161 166 171 88 172 173 89 91 93 96 97 103 104 105 107 110 112 68 89 90 69 91 92 73 93 94 74 95 96 82 97 98 86 105 106 89 103 163 91 104 164 93 107 167 96 108 97 110 174 105 112 176 108 178 179 62 63 113 61 64 114 75 115 76 116 68 117 118 69 119 120 70 72 121 67 71 122 78 123 124 125 79 126 73 127 128 74 129 130 131 132 133 134 135 136 80 81 137 138 139 140 141 88 142 82 143 144 145 84 87 146 85 147 86 148 149 150 151 152 153 154 99 155 100 156 101 157 102 158 109 162 103 104 165 107 168 108 169 111 170 110 175 112 177 1 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 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 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 2 1 2 1 2 1 2 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 59 11 63 62 113 2 1 60 12 64 61 114 2 1 61 8 60 75 115 1 1 62 7 59 76 116 1 1 65 13 72 70 121 2 1 66 14 71 67 122 2 1 67 9 66 78 123 1 1 68 7 46 63 124 1 1 69 8 47 64 125 1 1 70 10 65 79 126 1 1 73 9 48 71 131 1 1 74 10 49 72 132 1 1 77 19 81 80 137 2 1 80 16 77 88 142 1 1 82 16 50 81 145 1 1 83 20 84 87 146 1 1 84 23 85 83 147 2 1 86 20 51 85 150 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 17.2318 16.8815 13.1003 21.6339 9.4426 24.8918 19.7729 13.8047 11.9265 24.6944 17.8761 13.8435 22.2217 10.4371 15.887 27.7831 21.0462 12.3572 25.8863 6.3776 23.8973 8.448 6.9535 16.777 13.7695 22.443 16.9861 12.4312 20.8249 9.5471 29.0564 24.9963 9.338 24.7873 20.6959 13.2424 9.1108 24.7989 28.7062 18.9638 9.854 3.732 10.1813 26.9741 2 18.9638 12.0834 10.805 25.6649 26.9741 4.5981 19.8299 11.5482 9.6461 26.531 27.8401 2.866 28.263 18.4638 13.6356 14.3047 19.4638 18.1548 12.722 23.2162 10.8438 11.822 18.9638 12.8266 23.7162 10.3438 23.8854 11.0129 24.7989 15.2992 20.0516 26.4741 12.5651 23.3095 27.4741 26.1651 26.9741 7.0468 6.5468 5.5686 5.4641 8.0413 28.0619 19.8299 18.0978 12.2913 11.1324 9.854 11.5482 26.531 25.6649 27.8401 26.1081 18.0978 10.3892 11.3403 27.397 18.9638 10.5971 3.732 4.5981 10.3892 27.397 26.1081 26.9741 3.732 2.866 18.7453 14.2344 14.6424 20.0762 17.8448 17.5884 12.1156 12.5304 22.8786 10.2247 12.4008 19.5163 12.987 24.1064 9.8422 9.929 23.3838 24.1954 10.4141 24.7665 15.1283 15.8565 19.4944 20.2225 26.7556 12.8937 13.14 22.8788 22.7955 28.0865 25.8551 25.5987 27.5265 7.269 7.1659 5.5038 4.9486 4.9441 8.6429 7.998 27.5047 28.2328 17.5609 11.0035 12.1378 26.531 6.5891 17.2786 14.3759 25.5712 20.3668 11.6771 9.7996 22.3781 9.0564 11.801 27.9339 5.135 9.0455 29.4209 24.4948 28.3771 25.5712 2.3291 3.732 28.8 28.263 6.9467 1.7034 -1.287 0.8944 -2.3774 2.6739 3.3589 1.9694 -4.5979 0.848 1.5989 -0.6179 0.0853 -2.482 1.8079 4.3295 1.7034 -1.9561 2.5694 -1.998 2.7785 -2.2729 0.5247 0.7089 -2.0302 1.4822 2.6979 -0.5439 0.3066 -1.3829 2.6739 3.6684 -3.372 1.6794 4.9467 3.7178 -5.6227 -2.1465 5.9173 7.9467 4.438 -0.5912 -8.9173 8.9173 -3.5912 4.9467 2.4307 -5.9828 -0.6465 5.9173 -2.0912 6.4467 4.0779 -7.27 -2.1465 7.4173 -2.0912 -2.1465 2.4079 0.3603 1.1034 2.4079 3.3589 0.767 0.1899 -3.3955 -3.6034 3.9467 1.7615 1.0559 -4.2615 -0.5533 -5.0047 -0.1465 0.9989 1.5989 3.3784 -2.9343 1.9694 3.3784 4.3295 4.9173 -1.2548 -0.3888 -0.5967 -1.5912 -1.3594 2.5694 5.4467 5.4467 3.4088 2.1216 -6.2918 -6.652 -0.1465 -1.6465 6.4173 6.4173 6.4467 2.7908 -7.6301 -0.6465 6.9467 3.7689 -1.5912 -3.0912 -7.9391 -1.6465 7.4173 7.9173 -3.5912 -3.0912 1.8554 0.1998 1.6234 2.5049 3.8959 3.1068 0.8959 0.1774 0.7098 -3.363 -3.8256 4.2282 2.3604 1.5377 -3.8971 -4.7223 -0.9177 -1.0902 -5.1651 -0.7657 0.4029 0.7271 1.3271 1.0029 2.826 -3.4601 -2.702 2.4154 1.6227 3.4754 4.8664 4.0773 5.1987 -1.8336 -0.3564 0.0199 -0.5967 -1.2536 -1.2094 -0.7409 2.2976 1.9734 5.1367 1.5152 -6.4604 0.4735 1.0263 0.3444 -1.9012 6.1073 6.7567 4.6844 2.5992 2.0988 -7.4616 -8.045 -0.3365 -3.4012 -1.0185 2.1723 4.0329 7.7273 7.7273 -1.7812 -4.2112 -1.8365 -2.7665 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 6 6 6 6 5 6 6 5 5 5 5 6 6 5 6 5 8 8 8 8 8 8 8 8 8 8 8 8 46 46 47 47 48 48 49 49 50 50 51 51 52 52 53 53 54 54 55 55 56 56 57 57 59 60 61 62 65 66 67 68 69 70 73 74 77 80 82 83 84 86 90 92 94 95 98 99 100 101 102 106 109 111 89 90 91 92 93 94 95 96 97 98 105 106 89 103 91 104 93 107 96 108 97 110 105 112 11 12 75 76 13 14 78 46 47 79 48 49 19 88 50 87 23 51 99 100 101 102 109 103 104 107 108 111 110 112 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4290 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 39 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 13 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 32 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07FFE03801000000000000000000000000122448912204081020000000000000000001E00500820018814E18006010003C00710A84023767480800001000200080000180050A110020080000E40000F17220300C0B030020000000000000000000000000000000000000000000000 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)-3-[[(2R,3S,5R)-5-(5-bromo-2,4-dioxo-pyrimidin-1-yl)-3-[[(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-[[(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-[[(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-tetrahydrofuran-2-yl]methyl [(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-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,5R)-5-(4-amino-2-oxo-1-pyrimidinyl)-3-[[(2R,3S,5R)-5-(5-bromo-2,4-dioxo-1-pyrimidinyl)-3-[[(2R,3S,5R)-5-(2,4-dioxo-1-pyrimidinyl)-3-[[(2R,3S,5R)-5-(2,4-dioxo-1-pyrimidinyl)-3-[[(2R,3S,5R)-5-(2,4-dioxo-1-pyrimidinyl)-3-hydroxy-2-oxolanyl]methoxy-hydroxyphosphoryl]oxy-2-oxolanyl]methoxy-hydroxyphosphoryl]oxy-2-oxolanyl]methoxy-hydroxyphosphoryl]oxy-2-oxolanyl]methoxy-hydroxyphosphoryl]oxy-2-oxolanyl]methyl [(2R,3S,5R)-5-(2,4-dioxo-1-pyrimidinyl)-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>,5<I>R</I>)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2<I>R</I>,3<I>S</I>,5<I>R</I>)-5-(5-bromo-2,4-dioxopyrimidin-1-yl)-3-[[(2<I>R</I>,3<I>S</I>,5<I>R</I>)-5-(2,4-dioxopyrimidin-1-yl)-3-[[(2<I>R</I>,3<I>S</I>,5<I>R</I>)-5-(2,4-dioxopyrimidin-1-yl)-3-[[(2<I>R</I>,3<I>S</I>,5<I>R</I>)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methyl [(2<I>R</I>,3<I>S</I>,5<I>R</I>)-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] 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)-3-[[(2R,3S,5R)-5-(5-bromo-2,4-dioxopyrimidin-1-yl)-3-[[(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-[[(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-[[(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methyl [(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] 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)-3-[[(2R,3S,5R)-3-[[(2R,3S,5R)-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3-[[(2R,3S,5R)-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3-[[(2R,3S,5R)-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-5-[5-bromanyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxolan-2-yl]methyl [(2R,3S,5R)-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-2-(hydroxymethyl)oxolan-3-yl] 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)-3-[[(2R,3S,5R)-5-(5-bromo-2,4-diketo-pyrimidin-1-yl)-3-[[(2R,3S,5R)-5-(2,4-diketopyrimidin-1-yl)-3-[[(2R,3S,5R)-5-(2,4-diketopyrimidin-1-yl)-3-[[(2R,3S,5R)-5-(2,4-diketopyrimidin-1-yl)-3-hydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-tetrahydrofuran-2-yl]methyl [(2R,3S,5R)-5-(2,4-diketopyrimidin-1-yl)-2-methylol-tetrahydrofuran-3-yl] hydrogen phosphate InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C54H67BrN13O39P5/c55-24-17-68(54(81)62-48(24)75)47-16-30(36(102-47)23-96-111(88,89)105-27-13-44(63-6-1-37(56)57-49(63)76)99-33(27)20-93-109(84,85)103-26-12-43(97-31(26)18-69)65-8-3-39(72)59-51(65)78)107-112(90,91)95-22-35-29(15-46(101-35)67-10-5-41(74)61-53(67)80)106-110(86,87)94-21-34-28(14-45(100-34)66-9-4-40(73)60-52(66)79)104-108(82,83)92-19-32-25(70)11-42(98-32)64-7-2-38(71)58-50(64)77/h1-10,17,25-36,42-47,69-70H,11-16,18-23H2,(H,82,83)(H,84,85)(H,86,87)(H,88,89)(H,90,91)(H2,56,57,76)(H,58,71,77)(H,59,72,78)(H,60,73,79)(H,61,74,80)(H,62,75,81)/t25-,26-,27-,28-,29-,30-,31+,32+,33+,34+,35+,36+,42+,43+,44+,45+,46+,47+/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 IVEZEORTLYREJH-CNALALHPSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 -11.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1755.15306 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C54H67BrN13O39P5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1756.9 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1C(C(OC1N2C=CC(=O)NC2=O)COP(=O)(O)OC3CC(OC3COP(=O)(O)OC4CC(OC4COP(=O)(O)OC5CC(OC5COP(=O)(O)OC6CC(OC6COP(=O)(O)OC7CC(OC7CO)N8C=CC(=O)NC8=O)N9C=CC(=NC9=O)N)N1C=C(C(=O)NC1=O)Br)N1C=CC(=O)NC1=O)N1C=CC(=O)NC1=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1[C@@H]([C@H](O[C@H]1N2C=CC(=O)NC2=O)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]7CO)N8C=CC(=O)NC8=O)N9C=CC(=NC9=O)N)N1C=C(C(=O)NC1=O)Br)N1C=CC(=O)NC1=O)N1C=CC(=O)NC1=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 680 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1755.15306 112 18 18 0 0 0 0 0 1 -1