13224601 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 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 7 7 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 16 17 19 20 21 22 23 28 30 31 33 33 33 34 34 34 35 35 35 36 36 37 37 38 38 39 39 40 40 41 41 42 42 43 43 44 44 45 45 45 46 46 46 47 47 47 48 48 48 49 49 50 51 51 52 52 52 53 53 53 54 54 55 55 56 57 58 58 59 59 60 60 61 61 62 62 63 64 65 66 67 68 69 70 71 75 76 77 15 18 19 24 16 20 21 25 17 22 23 26 18 27 28 29 27 30 31 32 50 51 56 58 57 59 48 96 49 97 52 98 53 99 54 100 55 101 60 61 62 114 115 116 117 118 119 120 121 50 63 66 56 64 67 57 65 68 66 69 67 70 68 71 63 75 64 76 65 77 72 75 73 76 74 77 72 108 109 73 110 111 74 112 113 49 50 78 51 79 80 60 81 54 56 82 55 57 83 58 84 59 85 86 87 61 88 62 89 90 91 92 93 94 95 69 70 71 102 103 104 72 73 74 105 106 107 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 1 1 1 1 1 1 1 2 1 2 1 2 1 2 1 2 1 2 1 1 2 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 1 1 1 48 9 49 50 78 3 1 49 10 48 51 79 3 1 50 6 33 48 80 3 1 51 6 49 60 81 3 1 52 11 54 56 82 3 1 53 12 55 57 83 3 1 54 13 52 58 84 3 1 55 14 53 59 85 3 1 56 7 34 52 86 3 1 57 8 35 53 87 3 1 58 7 54 61 88 3 1 59 8 55 62 89 3 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 17.3985 7.0121 19.1213 19.1213 20.8442 14.8638 4.4775 16.5867 12.3259 13.6077 1.9395 14.0487 3.2213 15.3305 16.5884 6.2021 18.3113 18.2085 17.9849 7.8221 7.5985 19.9314 19.7077 16.8121 6.4257 18.535 20.0342 19.5297 18.713 21.6543 21.4306 20.2578 13.6016 3.2152 15.3245 13.6016 3.2152 15.3245 11.7893 1.403 13.5122 10.9233 0.5369 12.6462 11.7893 1.403 13.5122 13.3259 13.915 13.9122 14.8656 2.9395 15.0487 3.5287 15.6379 3.5259 15.6351 4.4792 16.5884 15.6756 5.2892 17.3985 12.6554 2.269 14.3782 14.1852 3.7988 15.9081 12.6554 2.269 14.3782 11.7893 1.403 13.5122 10.9233 0.5369 12.6462 13.0453 14.3542 14.3499 15.4175 2.659 14.7682 3.9678 16.0771 3.9635 16.0728 5.0311 17.1404 16.0232 15.2304 5.6368 4.844 17.7461 16.9532 12.0168 14.0233 1.6304 13.7397 3.637 15.7462 14.8052 4.4188 16.5281 10.3864 0 12.1092 11.2524 12.3263 0.866 1.9399 12.9753 14.0491 17.7317 8.3881 7.3453 20.4973 19.4546 19.1661 22.2202 21.1774 6.1371 11.0013 15.8656 6.3151 6.4932 4.3726 9.2369 14.1011 4.877 6.6349 9.7413 14.6055 11.4991 16.3634 5.5507 10.4149 15.2792 6.7235 5.327 11.5877 10.1913 16.4519 15.0555 6.9471 11.8114 16.6756 5.9068 7.228 5.4023 7.0796 5.6832 7.3032 3.1147 7.979 12.8432 1.5053 6.3695 11.2338 3.31 8.1742 13.0385 1.81 6.6742 11.5385 0.31 5.1742 10.0385 4.8753 5.6833 4.0652 5.3726 9.7395 14.6038 10.5475 15.4118 8.9295 13.7937 10.2369 15.1011 5.959 10.8233 15.6875 2.81 7.6742 12.5385 2.31 7.1742 12.0385 1.81 6.6742 11.5385 1.31 6.1742 11.0385 2.81 7.6742 12.5385 5.4282 6.1209 3.6261 5.0902 10.2924 15.1567 10.9852 15.8494 8.4903 13.3546 9.9544 14.8187 6.4724 6.3905 11.3367 11.2547 16.2009 16.119 5.4145 7.0949 10.2787 15.143 11.9592 16.8234 2.31 7.1742 12.0385 3.12 7.9842 12.8485 0 0 4.8642 4.8642 9.7285 9.7285 4.7611 11.3345 9.6253 16.1988 14.4896 7.7302 6.8264 5.1172 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 3 3 3 3 3 3 3 3 3 3 3 3 8 8 8 8 8 8 33 33 34 34 35 35 36 36 37 37 38 38 39 39 40 40 41 41 42 42 43 43 44 44 48 49 50 51 52 53 54 55 56 57 58 59 63 64 65 69 70 71 63 66 64 67 65 68 66 69 67 70 68 71 63 75 64 76 65 77 72 75 73 76 74 77 9 10 33 60 11 12 13 14 34 35 61 62 69 70 71 72 73 74 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1280 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 17 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 16 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07BFE03800000000000000000000000000162C589122C58B000000000005801FE00001E0010082000081CE1970605F0BF4C1710A0410661648080802D1110A001502028541083580240C8401E44080F0002D30020F030020000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [[5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] phosphono hydrogen phosphate;[5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl dihydrogen phosphate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [[5-(6-aminopurin-9-yl)-3,4-dihydroxy-2-oxolanyl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[5-(6-aminopurin-9-yl)-3,4-dihydroxy-2-oxolanyl]methyl dihydrogen phosphate IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [[5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate;[5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl dihydrogen phosphate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(5-adenin-9-yl-3,4-dihydroxy-tetrahydrofuran-2-yl)methoxy-hydroxy-phosphoryl] phosphono hydrogen phosphate;(5-adenin-9-yl-3,4-dihydroxy-tetrahydrofuran-2-yl)methyl dihydrogen phosphate InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C10H16N5O13P3.2C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20;2*11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20);2*2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 AYRMYZWSQHSJFP-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1201.1219162 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C30H44N15O27P5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1201.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)COP(=O)(O)O)O)O)N.C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)COP(=O)(O)O)O)O)N.C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)COP(=O)(O)O)O)O)N.C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)COP(=O)(O)O)O)O)N.C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 651 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1201.1219162 77 12 0 12 0 0 0 0 3 -1