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7 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 13 14 15 16 16 17 18 19 20 21 22 22 23 24 25 25 26 27 31 32 33 36 37 38 39 40 41 42 43 44 45 46 48 49 49 49 50 50 50 51 51 51 52 52 52 53 53 53 54 54 54 55 55 55 56 56 56 57 57 57 58 58 58 59 59 60 60 60 61 61 61 62 62 62 63 63 63 64 64 65 65 66 66 66 67 67 67 68 68 68 69 69 70 70 70 71 71 72 73 74 74 74 75 75 75 76 77 78 78 79 79 80 80 80 81 81 82 82 83 83 84 84 84 85 86 86 86 87 87 88 88 88 89 90 90 91 91 93 93 95 95 97 97 99 99 100 101 101 102 102 104 104 105 105 109 109 112 112 113 113 100 12 17 24 28 13 19 26 29 14 18 27 30 15 23 32 34 20 21 33 35 31 46 47 64 72 65 73 69 76 71 77 62 63 66 70 83 85 78 79 81 80 82 86 89 91 162 87 163 164 165 90 175 176 92 94 96 98 103 106 107 108 110 111 182 115 72 92 93 73 94 95 76 96 97 77 98 99 85 101 103 89 108 109 92 106 167 94 107 168 96 110 170 98 111 172 103 114 108 115 178 114 180 181 65 67 116 64 68 117 78 118 79 119 69 74 120 73 121 122 72 123 124 82 125 71 75 126 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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 12.8661 17.2682 12.5158 20.5261 8.7346 25.2785 27.8572 15.4071 20.3287 23.4174 9.439 17.856 13.5103 21.5206 9.4778 28.4435 16.6804 19.5316 11.5213 25.8663 24.6907 6.4781 7.9915 18.0772 8.4268 12.4113 20.6306 16.4592 12.6203 20.4216 28.0652 9.4037 26.0875 8.0655 24.4695 16.3302 20.4332 24.3404 8.8766 30.2411 14.5981 23.8973 4.8025 22.6084 5.4882 28.6004 26.9062 2 14.5981 21.2992 22.6084 7.7177 29.0821 4.9836 15.4641 22.1652 23.4744 7.1824 30.7763 3.4013 31.3115 18.8505 14.0981 15.0981 19.3505 22.1084 19.5196 13.7891 23.1084 9.2698 9.939 14.5981 20.4332 21.7994 8.3563 22.6084 8.4608 15.6859 18.9438 26.8608 10.9335 23.6962 27.5299 27.3608 28.3389 7.4562 7.5608 6.6472 5.9781 27.322 8.1994 15.4641 13.7321 21.2992 22.1652 23.4744 21.7424 7.9256 6.7666 13.7321 28.8742 23.0313 30.0331 21.7424 6.0235 14.5981 23.0313 4.3958 4.5768 22.6084 6.2314 29.6173 3.5823 30.5684 2.9945 18.5128 13.4857 15.7105 19.7407 22.3899 19.0181 19.8296 13.4791 13.2227 23.7208 8.788 10.2767 15.1505 20.9532 21.4894 21.233 7.7498 8.1647 23.1608 8.6213 15.1286 15.8568 18.5131 18.4298 26.5231 10.7626 11.4908 23.1389 23.8671 28.0118 27.5524 26.7944 28.1785 7.2958 8.0807 6.1456 6.9572 5.7559 26.7472 26.9935 8.5279 8.7742 13.1952 22.1652 21.2054 6.6377 18.0124 8.4268 12.9129 20.129 28.2845 16.0011 22.1652 23.5682 24.0114 21.2054 7.3114 5.4338 4.9413 10.0102 26.0227 29.4884 3.0368 3.3301 31.9012 31.1826 28.4715 5.347 -0.7053 0.1037 1.0743 -2.8867 0.2653 -3.8078 1.7593 -0.7517 2.7298 0.3698 -1.5143 -0.0008 0.9697 -2.2175 -0.7756 0.1037 1.1788 0.2082 -0.5438 1.0743 -4.9952 -3.5558 -0.1175 -6.6976 -0.8908 2.0688 -1.2931 1.0982 0.0797 -2.8297 -3.6298 0.853 -2.1435 -0.3225 3.347 -3.7462 4.3176 2.1182 -0.3992 6.347 -3.7462 -4.2432 7.3176 2.8384 -4.4769 -4.1168 -6.2793 3.347 -2.2462 4.3176 0.831 0.888 -5.9657 4.847 -3.7462 5.8176 2.4783 1.2481 -5.2612 2.8954 -1.4098 0.8082 0.8082 -0.5438 1.7788 -2.1529 1.7593 1.7788 -1.2394 -0.4962 2.347 -1.7462 2.7298 -0.8327 3.3176 0.1619 -0.0008 0.3698 -0.4392 -0.6008 0.9697 -1.1824 0.4268 0.2189 -5.2031 -6.1976 -6.6043 -5.8612 -2.1605 -4.534 3.847 3.847 -3.2462 -1.7462 4.8176 4.8176 1.8092 0.522 4.847 1.8662 -2.2462 0.579 5.8176 1.1911 5.347 -3.2462 -5.1567 -6.8793 6.3176 2.1693 2.5353 -6.9838 2.2263 -6.1748 -0.8898 0.9052 0.9052 -0.0619 1.2263 -2.5174 -2.6899 2.2962 1.5071 1.8758 -1.6296 0.0237 2.6285 -1.4085 3.2668 2.4776 -0.7037 -1.4223 3.5991 0.7607 -0.2726 -0.5968 0.8158 0.0231 0.0807 -1.1968 -0.8726 0.698 0.3738 -1.5726 1.0164 0.679 0.8178 -4.6042 -5.8599 -6.9688 -7.1413 -6.44 -1.9283 -2.6863 -5.0597 -4.3017 3.537 -1.1262 4.5076 -0.0845 0.4991 -7.3176 -1.2552 2.4332 2.0578 5.157 -4.3662 -1.9362 6.1276 6.1276 3.0847 0.9995 -7.3809 -3.5009 1.4696 3.1417 -4.7596 -7.5502 2.7038 3.5018 -5.0834 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 6 5 5 6 5 6 6 5 6 6 5 6 6 6 5 6 8 8 8 8 8 8 8 8 8 8 8 8 49 49 50 50 51 51 52 52 53 53 54 54 55 55 56 56 57 57 58 58 59 59 60 60 62 63 64 65 66 69 70 71 72 73 76 77 80 83 85 86 87 89 93 95 97 99 100 101 102 104 105 109 112 113 92 93 94 95 96 97 98 99 101 103 108 109 92 106 94 107 96 110 98 111 103 114 108 115 12 13 78 79 14 82 15 81 49 50 51 52 20 90 53 91 25 54 100 102 104 105 106 112 107 110 111 113 114 115 1 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4430 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 41 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 34 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)-3-[[(2R,3S,5R)-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-hydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-5-(2,4-dioxopyrimidin-1-yl)tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-5-(2,4-dioxopyrimidin-1-yl)tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-tetrahydrofuran-2-yl]methoxy-hydroxy-oxo-phosphonium 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)-3-[[(2R,3S,5R)-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-hydroxy-2-oxolanyl]methoxy-hydroxyphosphoryl]oxy-2-oxolanyl]methoxy-hydroxyphosphoryl]oxy-2-oxolanyl]methoxy-hydroxyphosphoryl]oxy-5-(2,4-dioxo-1-pyrimidinyl)-2-oxolanyl]methoxy-hydroxyphosphoryl]oxy-5-(2,4-dioxo-1-pyrimidinyl)-2-oxolanyl]methoxy-hydroxyphosphoryl]oxy-2-oxolanyl]methoxy-hydroxy-oxophosphonium 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>)-3-[[(2<I>R</I>,3<I>S</I>,5<I>R</I>)-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-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxy-oxophosphanium 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)-3-[[(2R,3S,5R)-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-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxy-oxophosphanium 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)-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3-[[(2R,3S,5R)-5-[2,4-bis(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-oxidanyl-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]methoxy-oxidanyl-phosphoryl]oxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxolan-2-yl]methoxy-oxidanyl-oxidanylidene-phosphanium 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)-3-[[(2R,3S,5R)-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-hydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-5-(2,4-diketopyrimidin-1-yl)tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-5-(2,4-diketopyrimidin-1-yl)tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-tetrahydrofuran-2-yl]methoxy-hydroxy-keto-phosphonium InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C54H66BrN13O41P6/c55-24-17-68(54(80)62-48(24)74)47-16-30(109-115(91,92)97-21-33-27(13-44(101-33)65-8-3-39(71)59-51(65)77)106-111(83,84)94-19-31-25(69)11-42(99-31)64-7-2-38(70)58-50(64)76)36(104-47)23-98-114(89,90)108-29-15-46(67-10-5-41(73)61-53(67)79)103-35(29)22-96-113(87,88)107-28-14-45(66-9-4-40(72)60-52(66)78)102-34(28)20-95-112(85,86)105-26-12-43(100-32(26)18-93-110(81)82)63-6-1-37(56)57-49(63)75/h1-10,17,25-36,42-47,69H,11-16,18-23H2,(H12-,56,57,58,59,60,61,62,70,71,72,73,74,75,76,77,78,79,80,81,82,83,84,85,86,87,88,89,90,91,92)/p+1/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 BMDRIGUNUFGBIL-CNALALHPSA-O Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 -11.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1818.11665 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C54H67BrN13O41P6+ Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1819.9 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[P+](=O)O)N8C=CC(=NC8=O)N)N9C=CC(=O)NC9=O)N1C=CC(=O)NC1=O)N1C=C(C(=O)NC1=O)Br)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[P+](=O)O)N8C=CC(=NC8=O)N)N9C=CC(=O)NC9=O)N1C=CC(=O)NC1=O)N1C=C(C(=O)NC1=O)Br)N1C=CC(=O)NC1=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 707 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1818.11665 115 18 18 0 0 0 0 0 1 -1