70486127 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 15 8 8 8 8 8 8 8 8 8 8 7 7 7 7 7 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 2 2 3 3 4 4 5 5 6 7 7 8 8 9 10 12 12 12 13 13 14 14 15 15 16 16 16 17 17 17 18 18 19 20 20 21 21 22 23 24 26 27 27 27 28 28 29 29 6 9 10 11 19 20 17 36 18 37 21 39 27 28 48 29 49 50 51 19 22 23 23 24 22 26 25 26 25 41 42 18 19 30 20 31 32 21 33 34 35 24 38 25 40 28 29 43 44 45 46 47 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 17 3 19 18 30 2 1 18 4 17 20 31 1 1 19 2 12 17 32 1 1 20 2 18 21 33 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 2.0531 4.4775 1.9395 3.2213 6.2021 2.9191 5.5172 4.6512 1.1871 1.5531 2.5531 3.2152 3.2152 1.403 0.5369 1.403 2.9395 3.5287 3.5259 4.4792 5.2892 2.269 3.7988 2.269 1.403 0.5369 3.7852 4.6512 3.7852 2.659 2.9165 2.9133 5.0311 5.6368 4.844 1.6304 3.637 4.4188 6.7043 0 0.866 1.9399 3.7852 5.0497 4.2526 3.1746 3.5731 6.0541 4.6512 0.6501 1.8631 2.12 9.894 10.3984 12.1563 11.0721 2.62 2.12 0.62 1.62 2.986 1.254 8.6361 7.0266 8.8314 7.3314 5.8314 10.3967 11.2047 9.5866 10.894 11.4804 8.3314 7.8314 7.3314 6.8314 8.3314 2.12 2.62 1.12 10.9496 11.3027 9.4907 10.6116 11.9938 11.9118 10.9359 12.6163 7.8314 11.4356 8.6414 5.5214 5.5214 2.74 3.095 3.095 1.2277 0.5374 2.43 0 1.93 3.523 8 8 8 8 8 8 8 8 6 6 5 5 8 8 12 12 13 13 14 14 15 15 17 18 19 20 22 24 22 23 23 24 22 26 25 26 3 4 12 21 24 25 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 460 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 14 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 8 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 00000371E073BC020000000000000000000000000001624000002C000000000000005801F800001E0010082000081CE1970605F0BF4C1710A0410661648080802D1110A001502028541083580240C8401E44080F0002D30020F030020000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol;[2-hydroxy-1-(hydroxymethyl)ethyl] dihydrogen phosphate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;1,3-dihydroxypropan-2-yl dihydrogen phosphate IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2<I>R</I>,3<I>R</I>,4<I>S</I>,5<I>R</I>)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;1,3-dihydroxypropan-2-yl dihydrogen phosphate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;1,3-dihydroxypropan-2-yl dihydrogen phosphate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;1,3-bis(oxidanyl)propan-2-yl dihydrogen phosphate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R,3R,4S,5R)-2-adenin-9-yl-5-methylol-tetrahydrofuran-3,4-diol;(2-hydroxy-1-methylol-ethyl) dihydrogen phosphate InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C10H13N5O4.C3H9O6P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10;4-1-3(2-5)9-10(6,7)8/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13);3-5H,1-2H2,(H2,6,7,8)/t4-,6-,7-,10-;/m1./s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 XGRDYRDKTSJXQA-MCDZGGTQSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 439.11042891 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C13H22N5O10P Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 439.32 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.C(C(CO)OP(=O)(O)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N.C(C(CO)OP(=O)(O)O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 247 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 439.11042891 29 4 4 0 0 0 0 0 2 -1