71507519 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 15 15 15 15 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 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 26 1 31 -1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 6 6 7 7 8 10 13 16 18 20 20 20 21 21 22 22 23 23 24 24 24 25 25 26 27 27 27 28 28 28 29 29 29 30 30 30 32 32 32 33 33 34 35 35 36 36 37 38 39 41 42 42 42 42 43 43 43 44 44 45 45 45 46 46 46 47 47 47 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 57 58 58 58 59 59 59 60 60 60 61 61 61 62 62 62 63 63 63 64 64 64 65 65 65 66 66 66 67 67 67 68 68 68 69 69 69 70 70 70 71 71 71 72 72 72 8 9 10 11 9 12 13 14 12 15 16 17 15 18 19 44 34 35 32 79 33 80 36 85 86 99 102 34 37 38 38 39 37 41 40 41 40 83 84 26 48 31 49 50 51 52 53 54 55 56 57 58 59 60 33 34 73 35 74 75 36 76 77 78 39 81 40 82 43 44 87 88 45 89 90 91 92 46 93 94 47 95 96 48 97 98 100 101 61 103 104 62 105 106 63 107 108 64 109 110 65 111 112 66 113 114 67 115 116 68 117 118 69 119 120 70 121 122 71 123 124 72 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 1 1 1 2 1 1 1 2 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 2 1 1 1 2 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 32 6 34 33 73 2 1 33 7 32 35 74 1 1 34 5 20 32 75 1 1 35 5 33 36 76 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 13.5494 15.2723 16.9951 18.718 11.0147 8.4768 9.7586 12.7394 14.3594 14.1358 12.963 16.1851 15.6806 14.8639 17.8052 17.5815 16.4087 19.1263 18.3097 9.7525 9.7525 7.9402 7.0742 7.9402 25.6095 26.5223 16.9862 16.9862 16.9862 2.269 27.4352 9.4768 10.066 10.0632 11.0165 11.8265 8.8063 10.3361 8.8063 7.9402 7.0742 20.4409 21.3537 19.6308 22.1638 23.0766 23.8866 24.7995 17.8523 16.1202 16.9862 17.8523 16.1202 16.9862 17.8523 16.1202 16.9862 3.135 1.403 2.269 18.7183 15.2542 16.1202 18.7183 15.2542 16.1202 18.7183 15.2542 16.1202 4.001 0.5369 1.403 9.1963 10.5051 10.5008 11.5684 12.1741 11.3813 8.1677 10.1742 10.9561 6.5373 7.4033 8.4772 13.8826 15.317 20.7885 19.9956 21.0061 21.799 19.2833 20.0761 22.5113 21.7185 22.729 23.5218 24.2342 23.4414 17.3284 24.4519 25.2447 18.7628 18.2508 17.4537 16.5187 15.7217 17.1983 17.5968 18.2508 17.4537 16.5187 15.7217 17.1983 17.5968 18.2508 17.4537 16.5187 15.7217 17.1983 17.5968 3.5335 2.7365 1.8015 1.0044 2.481 2.8796 18.4083 19.2552 19.0283 14.9442 14.7172 15.5642 15.8102 15.5833 16.4302 18.4083 19.2552 19.0283 14.9442 14.7172 15.5642 15.8102 15.5833 16.4302 18.4083 19.2552 19.0283 14.9442 14.7172 15.5642 15.8102 15.5833 16.4302 3.691 4.538 4.311 0.2269 0 0.8469 1.093 0.866 1.713 6.1371 6.3151 6.4932 6.6713 4.3726 4.877 6.6349 5.5507 6.7235 5.327 6.9471 5.9068 7.228 5.4023 7.0796 5.6832 7.3032 7.5841 5.7584 3.1147 1.5053 3.31 1.81 0.31 7.3836 6.9752 22.145 17.1338 12.1226 12.091 6.5669 4.8753 5.6833 4.0652 5.3726 5.959 2.81 2.31 1.81 1.31 2.81 6.8493 6.441 6.263 7.0274 6.6191 7.2055 6.7972 22.645 22.645 21.145 17.6338 17.6338 16.1338 12.6226 12.6226 11.1226 12.591 12.591 11.091 22.145 22.145 20.645 17.1338 17.1338 15.6338 12.1226 12.1226 10.6226 12.091 12.091 10.591 5.4282 6.1209 3.6261 5.0902 6.4724 6.3905 5.4145 7.0949 2.31 3.12 0 0 4.7611 7.7302 7.3628 7.2808 5.9276 6.0096 5.7496 5.8315 7.5408 7.4589 6.1057 6.1876 7.7189 7.6369 5.1172 6.2838 6.3657 8.0863 23.12 23.12 23.12 23.12 20.5624 21.2527 18.1087 18.1087 18.1087 18.1087 15.5512 16.2415 13.0975 13.0975 13.0975 13.0975 10.54 11.2303 13.0659 13.0659 13.0659 13.0659 10.5084 11.1986 21.6081 21.835 22.6819 22.6819 21.835 21.6081 21.1819 20.335 20.1081 16.5969 16.8238 17.6707 17.6707 16.8238 16.5969 16.1707 15.3238 15.0969 11.5857 11.8126 12.6595 12.6595 11.8126 11.5857 11.1595 10.3126 10.0857 11.554 11.781 12.6279 12.6279 11.781 11.554 11.1279 10.281 10.054 8 8 8 8 8 8 8 8 6 6 5 5 8 8 20 20 21 21 22 22 23 23 32 33 34 35 37 39 37 38 38 39 37 41 40 41 6 7 20 36 39 40 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1240 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 25 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 30 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07FFC038000000000000000000000000001624000002C000000000000005801F800001E0818082000081CE9970607F0BF4C1710A2410661648080802D1110A001502028541083580240C8401E44080F0002D30021F0B0020000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxy-(7-azidoheptyl)phosphinic acid;N,N-diethylethanamine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-2-oxolanyl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-(7-azidoheptyl)phosphinic acid;N,N-diethylethanamine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [[[[(2<I>R</I>,3<I>S</I>,4<I>R</I>,5<I>R</I>)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-(7-azidoheptyl)phosphinic acid;<I>N</I>,<I>N</I>-diethylethanamine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-(7-azidoheptyl)phosphinic acid;N,N-diethylethanamine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-(7-azidoheptyl)phosphinic acid;N,N-diethylethanamine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [[[[(2R,3S,4R,5R)-5-adenin-9-yl-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxy-(7-azidoheptyl)phosphinic acid;triethylamine InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C17H30N8O15P4.4C6H15N/c18-15-12-16(21-9-20-15)25(10-22-12)17-14(27)13(26)11(37-17)8-36-42(30,31)39-44(34,35)40-43(32,33)38-41(28,29)7-5-3-1-2-4-6-23-24-19;4*1-4-7(5-2)6-3/h9-11,13-14,17,26-27H,1-8H2,(H,28,29)(H,30,31)(H,32,33)(H,34,35)(H2,18,20,21);4*4-6H2,1-3H3/t11-,13-,14-,17-;;;;/m1..../s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 USBYVIWNJVSCJF-RPIDQJMYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1114.55990820 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C41H90N12O15P4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1115.1 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCN(CC)CC.CCN(CC)CC.CCN(CC)CC.CCN(CC)CC.C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(CCCCCCCN=[N+]=[N-])O)O)O)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCN(CC)CC.CCN(CC)CC.CCN(CC)CC.CCN(CC)CC.C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(CCCCCCCN=[N+]=[N-])O)O)O)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 333 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1114.55990820 72 4 4 0 0 0 0 0 5 -1