70699395 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 17 17 18 19 20 21 21 22 23 23 24 25 26 30 31 32 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 55 56 56 56 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 68 69 70 71 71 71 72 72 72 73 74 75 75 76 76 77 77 78 78 79 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 96 96 97 97 98 98 99 100 100 101 101 106 106 109 109 110 110 99 11 15 24 27 12 18 25 28 13 16 26 29 14 22 30 33 19 20 31 34 61 69 62 70 67 73 68 74 59 60 63 66 75 76 80 82 77 78 79 83 86 87 84 159 160 161 162 172 173 88 174 89 91 93 95 102 103 104 105 107 108 112 69 89 90 70 91 92 73 93 94 74 95 96 82 100 102 86 105 106 89 103 163 91 104 165 93 107 167 95 108 169 105 112 176 102 111 111 178 179 61 64 113 62 65 114 76 115 75 116 67 71 117 69 118 119 70 120 121 68 72 122 78 123 77 124 125 126 73 127 128 74 129 130 131 132 133 134 135 136 137 138 139 140 80 81 141 88 142 82 143 144 145 84 87 146 85 147 86 148 149 150 151 152 153 154 97 155 98 156 99 157 101 158 103 164 104 166 107 109 168 108 170 110 171 111 175 112 177 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 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 2 1 2 1 2 1 2 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 59 11 64 61 113 2 1 60 12 65 62 114 2 1 61 7 59 76 115 1 1 62 8 60 75 116 1 1 63 13 71 67 117 2 1 66 14 72 68 122 2 1 67 9 63 78 123 1 1 68 10 66 77 124 1 1 69 7 46 64 125 1 1 70 8 47 65 126 1 1 73 9 48 71 131 1 1 74 10 49 72 132 1 1 79 20 81 80 141 2 1 80 17 79 88 142 1 1 82 17 50 81 145 1 1 83 21 84 87 146 1 1 84 23 85 83 147 2 1 86 21 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 13.1003 9.4426 16.8815 6.3657 21.6339 13.8047 11.9265 19.7729 6.3776 13.8435 10.4371 17.8761 6.9535 12.3572 15.887 24.6944 8.448 21.0462 22.2217 5.9059 5.7779 4.0091 13.7695 9.5471 16.777 12.4312 9.338 16.9861 7.1748 22.443 23.8973 5.5567 20.8249 13.2424 9.1108 20.6959 3.732 24.7989 9.854 10.1813 6.829 18.9638 2 5.0969 12.0834 10.805 18.9638 4.5981 25.6649 5.0969 11.5482 9.6461 19.8299 2.866 5.9629 26.531 28.263 13.6356 10.8438 14.3047 11.822 18.4638 12.722 10.3438 6.5468 19.4638 7.0468 12.8266 11.0129 18.1548 5.5686 18.9638 5.4641 12.5651 15.2992 8.0413 20.0516 23.2162 23.7162 23.8854 24.7989 5.5969 4.5969 4.2879 5.0969 6.1847 23.3095 12.2913 11.1324 9.854 11.5482 19.8299 18.0978 3.732 4.5981 10.3892 11.3403 18.0978 26.531 3.732 25.6649 10.5971 10.3892 5.9629 4.2309 18.9638 2.866 27.397 4.2309 27.397 5.0969 14.2344 10.2247 14.6424 12.4008 18.7453 12.1156 12.5304 9.8422 9.929 7.1659 20.0762 7.269 12.987 10.4141 17.8448 17.5884 5.5038 4.9486 19.5163 5.4966 12.8937 13.14 15.1283 15.8565 8.6429 7.998 19.4944 20.2225 22.8786 24.1064 23.3838 24.1954 24.7665 6.2093 4.8784 3.9779 3.7215 5.6493 6.6987 6.6154 22.8788 22.7955 11.0035 12.1378 17.5609 5.135 3.3925 14.3759 9.0455 17.2786 11.6771 9.7996 9.0564 11.801 20.3668 26.531 2.3291 3.732 3.6939 7.7411 22.3781 23.6451 27.9339 6.4999 3.6939 28.8 28.263 6.7032 -1.5305 -2.6209 1.4599 1.0903 0.6509 1.726 -4.8414 3.1155 -2.2414 -0.8613 -2.7254 1.3554 0.2813 -2.1996 1.5644 0.6045 -2.5164 1.4599 -0.1581 4.5729 1.8993 2.8129 -2.2736 -1.6264 0.4654 -0.7873 -3.6154 2.4544 1.6781 1.2387 2.535 0.5025 0.0631 3.4744 -5.8662 4.7032 -0.8347 -2.39 4.1946 -9.1607 6.1607 7.7032 -3.8347 9.1607 2.1872 -6.2263 4.7032 -2.3347 -0.89 6.1607 3.8345 -7.5134 6.2032 -2.3347 7.6607 -2.39 -2.39 0.1168 -3.639 0.86 -3.8469 2.1644 0.5236 -4.505 -0.6323 2.1644 -1.4983 1.5181 -5.2481 3.1155 -0.8402 3.7032 -1.8347 -3.1777 0.7554 -1.6028 1.3554 -0.0536 0.8124 -0.7967 -0.39 3.6219 3.6219 4.5729 5.1607 2.8129 1.726 3.1654 1.8782 -6.5353 -6.8954 5.2032 5.2032 -1.8347 -3.3347 2.5473 -7.8736 6.2032 -0.39 -3.8347 -1.89 3.5255 -8.1826 6.6607 6.6607 6.7032 -3.3347 -0.89 7.6607 -1.89 8.1607 -0.0437 -3.6065 1.3799 -4.0691 1.612 0.6525 -0.0661 -4.1406 -4.9657 -0.5998 2.2614 -2.0771 2.117 -5.4086 3.6524 2.8633 -0.2236 -0.8402 3.9847 -2.4538 -3.7035 -2.9455 0.1594 0.4836 -1.4528 -0.9843 1.0836 0.7594 0.4664 1.2943 -1.1612 -1.3337 -1.0092 3.7189 3.0695 5.1099 4.3208 5.4422 2.4662 3.2588 2.172 1.3793 1.2717 -6.7038 4.8932 -3.6447 2.8777 -2.1447 -1.2619 0.101 4.4409 2.3557 -7.705 -8.2884 6.5132 0.23 -2.0247 -4.4547 6.3507 1.4259 1.8553 3.1014 -0.58 7.9707 7.9707 -2.08 -3.01 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 6 6 5 5 6 6 5 6 5 6 5 6 5 5 6 5 6 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 63 66 67 68 69 70 73 74 79 80 82 83 84 86 90 92 94 96 97 98 99 100 101 106 109 110 89 90 91 92 93 94 95 96 100 102 105 106 89 103 91 104 93 107 95 108 105 112 102 111 11 12 76 75 13 14 78 77 46 47 48 49 20 88 50 87 23 51 97 98 99 101 103 104 107 109 108 110 111 112 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)-2-(hydroxymethyl)tetrahydrofuran-3-yl] [(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-[[(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 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-(hydroxymethyl)-3-oxolanyl] [(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-[[(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 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-(hydroxymethyl)oxolan-3-yl] [(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-[[(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 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-(hydroxymethyl)oxolan-3-yl] [(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-[[(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 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-(hydroxymethyl)oxolan-3-yl] [(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-[[(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-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-5-[5-bromanyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]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-methylol-tetrahydrofuran-3-yl] [(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-[[(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 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)23-93-109(84,85)103-26-12-43(97-31(26)18-69)63-6-1-37(56)57-49(63)76)107-112(90,91)96-22-35-29(15-46(101-35)67-10-5-41(74)61-53(67)80)106-111(88,89)95-21-34-28(14-45(100-34)66-9-4-40(73)60-52(66)79)105-110(86,87)94-20-33-27(13-44(99-33)65-8-3-39(72)59-51(65)78)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 FCAAPZXAGVKVPT-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(=NC8=O)N)N9C=C(C(=O)NC9=O)Br)N1C=CC(=O)NC1=O)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(=NC8=O)N)N9C=C(C(=O)NC9=O)Br)N1C=CC(=O)NC1=O)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