71507450 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 15 15 15 8 8 8 8 8 8 8 8 8 8 8 8 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 22 1 26 -1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 5 5 6 6 7 9 12 14 16 16 16 17 17 18 18 19 19 20 20 20 21 21 22 23 23 23 24 24 24 25 25 25 27 27 27 28 28 29 30 30 31 31 32 33 34 36 37 37 37 37 38 38 39 39 39 40 40 40 41 41 41 42 42 42 43 43 44 44 44 45 45 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 57 58 58 58 59 59 59 60 60 60 61 61 61 7 8 9 10 8 11 12 13 11 14 15 38 29 30 27 68 28 69 31 74 87 88 29 32 33 33 34 32 36 35 36 35 72 73 22 43 26 44 45 46 47 48 49 50 51 52 28 29 62 30 63 64 31 65 66 67 34 70 35 71 38 39 75 76 77 78 40 79 80 41 81 82 42 83 84 43 85 86 89 90 53 91 92 54 93 94 55 95 96 56 97 98 57 99 100 58 101 102 59 103 104 60 105 106 61 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 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 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 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 27 5 29 28 62 2 1 28 6 27 30 63 1 1 29 4 16 27 64 1 1 30 4 28 31 65 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 7.0121 8.735 10.4578 4.4775 1.9395 3.2213 6.2021 7.8221 7.5985 6.4257 9.6478 9.1433 8.3267 11.0442 9.8715 3.2152 3.2152 1.403 0.5369 1.403 17.3493 18.1594 9.4847 9.4847 9.4847 18.9694 2.9395 3.5287 3.5259 4.4792 5.2892 2.269 3.7988 2.269 1.403 0.5369 12.1807 11.2679 12.9907 13.9036 14.7136 15.6265 16.4365 10.3507 8.6187 9.4847 10.3507 8.6187 9.4847 10.3507 8.6187 9.4847 11.2168 7.7526 8.6187 11.2167 7.7526 8.6187 11.2168 7.7526 8.6187 2.659 3.9678 3.9635 5.0311 5.6368 4.844 1.6304 3.637 4.4188 0 0.866 1.9399 7.3453 11.8331 12.626 11.6155 10.8226 13.3383 12.5455 13.556 14.3488 15.0612 14.2684 15.2789 16.0717 8.7797 10.7911 16.7841 15.9913 10.7493 9.9522 9.0172 8.2201 9.6968 10.0953 10.7493 9.9522 9.0172 8.2201 9.6968 10.0953 10.7493 9.9522 9.0172 8.2202 9.6968 10.0953 10.9068 11.7537 11.5268 7.4426 7.2157 8.0626 8.3087 8.0817 8.9287 10.9067 11.7537 11.5268 7.4426 7.2157 8.0626 8.3087 8.0817 8.9287 10.9068 11.7537 11.5268 7.4426 7.2157 8.0626 8.3087 8.0817 8.9287 6.1371 6.3151 6.4932 4.3726 4.877 6.6349 5.5507 6.7235 5.327 6.9471 5.9068 7.228 5.4023 5.6832 7.3032 3.1147 1.5053 3.31 1.81 0.31 7.2055 7.7919 17.4255 22.4366 12.4144 8.3782 4.8753 5.6833 4.0652 5.3726 5.959 2.81 2.31 1.81 1.31 2.81 6.6713 7.0796 7.2577 6.8493 7.4357 7.0274 7.6138 17.9255 17.9255 16.4255 22.9366 22.9366 21.4366 12.9144 12.9144 11.4144 17.4255 17.4255 15.9255 22.4366 22.4366 20.9366 12.4144 12.4144 10.9144 5.4282 6.1209 3.6261 5.0902 6.4724 6.3905 5.4145 7.0949 2.31 3.12 0 0 4.7611 6.1579 6.2398 7.593 7.511 7.7711 7.6891 6.3359 6.4179 7.9491 7.8672 6.514 6.596 7.7302 5.1172 8.1272 8.0452 18.4004 18.4004 18.4004 18.4004 15.8429 16.5331 23.4115 23.4115 23.4115 23.4115 20.854 21.5442 13.3893 13.3893 13.3893 13.3893 10.8318 11.5221 16.8886 17.1155 17.9624 17.9624 17.1155 16.8886 16.4624 15.6155 15.3886 21.8996 22.1266 22.9735 22.9735 22.1266 21.8996 21.4735 20.6266 20.3996 11.8775 12.1044 12.9513 12.9513 12.1044 11.8775 11.4513 10.6044 10.3775 8 8 8 8 8 8 8 8 6 6 5 5 8 8 16 16 17 17 18 18 19 19 27 28 29 30 32 34 32 33 33 34 32 36 35 36 5 6 16 31 34 35 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1070 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 21 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 25 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07FFC030000000000000000000000000001624000002C000000000000005801F800001E0818082000081CE9970607F0BF4C1710A2410661648080802D1110A001502028541083580240C8401E44080F0002D30021F0B0020000000000000000000000000000000000000000000000 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-(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-(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-(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-(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-(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-(7-azidoheptyl)phosphinic acid;triethylamine InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C17H29N8O12P3.3C6H15N/c18-15-12-16(21-9-20-15)25(10-22-12)17-14(27)13(26)11(35-17)8-34-39(30,31)37-40(32,33)36-38(28,29)7-5-3-1-2-4-6-23-24-19;3*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)(H2,18,20,21);3*4-6H2,1-3H3/t11-,13-,14-,17-;;;/m1.../s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 DMUSRKUVHSBJIW-ZWHBHHBYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 933.47312783 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C35H74N11O12P3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 934.0 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 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)(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.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)(CCCCCCCN=[N+]=[N-])O)O)O)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 283 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 933.47312783 61 4 4 0 0 0 0 0 4 -1