19751222 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 15 8 8 8 8 8 8 8 8 8 8 8 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 1 1 1 1 1 1 1 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 3 3 4 4 5 5 6 6 7 7 8 9 9 10 11 13 13 13 14 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 21 22 22 22 23 23 23 24 24 25 26 26 27 27 27 28 28 29 30 30 31 31 32 32 33 34 35 36 37 38 41 42 8 10 11 12 25 26 29 30 23 55 24 56 27 57 28 58 31 32 61 68 69 25 33 35 29 34 36 35 37 36 38 33 41 34 42 39 41 40 42 39 64 65 40 66 67 24 25 43 26 44 45 31 46 28 29 47 30 48 49 32 50 51 52 53 54 37 38 59 60 39 40 62 63 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 2 1 2 1 2 1 2 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 1 1 1 1 1 1 2 2 1 1 23 4 24 25 43 3 1 24 5 23 26 44 3 1 25 2 13 23 45 3 1 26 2 24 31 46 3 1 27 6 28 29 47 3 1 28 7 27 30 48 3 1 29 3 14 27 49 3 1 30 3 28 32 50 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 7.0121 4.4775 5.3194 1.9395 3.2213 2.7814 4.0632 6.2021 7.044 7.8221 7.5985 6.4257 3.2152 4.0571 3.2152 4.0571 1.403 2.2449 0.5369 1.3788 1.403 2.2449 2.9395 3.5287 3.5259 4.4792 3.7814 4.3706 4.3678 5.3211 5.2892 6.1311 2.269 3.1109 3.7988 4.6407 2.269 3.1109 1.403 2.2449 0.5369 1.3788 2.659 3.9678 3.9635 5.0311 3.5009 3.7584 3.7552 5.873 5.6368 4.844 6.4787 5.6859 1.6304 3.637 2.4723 4.4789 4.4188 5.2607 7.5462 0 0.8419 0.866 1.9399 1.7079 2.7818 8.3881 7.3453 6.1371 4.3726 13.4655 4.877 6.6349 13.9699 15.7277 5.5507 14.6435 6.7235 5.327 6.9471 3.1147 12.2076 1.5053 10.5981 3.31 12.4028 1.81 10.9028 0.31 9.4029 4.8753 5.6833 4.0652 5.3726 13.9681 14.7761 13.1581 14.4655 5.959 15.0519 2.81 11.9028 2.31 11.4028 1.81 10.9028 1.31 10.4028 2.81 11.9028 5.4282 6.1209 3.6261 5.0902 14.521 14.8742 13.0622 14.183 6.4724 6.3905 15.5653 15.4833 5.4145 7.0949 14.5073 16.1878 2.31 11.4028 15.0071 3.12 12.2128 0 0 9.0928 9.0928 6.4703 4.7611 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 3 3 3 3 3 3 3 3 8 8 8 8 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 23 24 25 26 27 28 29 30 33 34 37 38 33 35 34 36 35 37 36 38 33 41 34 42 39 41 40 42 4 5 13 31 6 7 14 32 37 38 39 40 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 816 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 19 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 9 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BFC02000000000000000000000000000162C489002C580000000000005801FE00001E0010082000081CE1970605F0BF4C1710A0410661648080802D1110A001502028541083580240C8401E44080F0002D30020F030020000000000000000000000000000000000000000000000 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]methyl dihydrogen phosphate;2-(6-aminopurin-9-yl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol 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]methyl dihydrogen phosphate;2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol 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]methyl dihydrogen phosphate;2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol 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]methyl dihydrogen phosphate;2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol 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]methyl dihydrogen phosphate;2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol 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)methyl dihydrogen phosphate;2-adenin-9-yl-5-methylol-tetrahydrofuran-3,4-diol InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C10H14N5O7P.C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20;11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20);2-4,6-7,10,16-18H,1H2,(H2,11,12,13) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 POAWSERMDAWXQU-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 614.15983871 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C20H27N10O11P Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 614.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)CO)O)O)N.C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)COP(=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)CO)O)O)N.C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)COP(=O)(O)O)O)O)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 326 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 614.15983871 42 8 0 8 0 0 0 0 2 -1