70524183 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 15 8 8 8 8 8 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 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 2 2 3 4 5 5 6 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 17 18 18 19 19 20 20 21 21 21 22 22 22 23 23 24 24 25 26 26 27 28 29 31 32 32 32 33 33 33 34 34 34 35 35 36 36 37 37 38 38 39 39 40 40 3 4 6 7 23 25 22 26 24 47 49 32 68 33 69 34 70 35 71 36 72 37 73 38 74 39 75 40 76 25 27 28 28 29 27 31 30 31 30 51 52 23 24 41 26 42 25 43 44 45 46 29 48 30 50 35 36 53 37 38 54 39 40 55 56 57 58 59 60 61 62 63 64 65 66 67 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 22 3 24 23 41 2 1 23 2 22 26 42 1 1 24 5 25 22 43 2 1 25 2 17 24 44 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 7.8456 10.5239 8.7116 7.8456 10.8345 6.8456 7.3456 11.1668 2.269 11.1668 12.8988 9.4347 4.001 0.5369 12.8988 9.4347 12.1075 13.6373 12.4849 14.1797 15.3364 9.5776 9.5776 10.5239 11.1075 8.7116 12.6911 12.6911 13.6416 14.3859 13.2292 11.1668 2.269 11.1668 12.0328 10.3007 3.135 1.403 12.0328 10.3007 9.6676 9.6676 11.1364 11.3892 8.3131 9.1102 10.4205 12.4985 6.5356 13.1013 15.7979 15.4643 10.6298 1.732 10.6298 12.4313 11.6343 10.6993 9.9022 3.5335 2.7365 1.8015 1.0044 12.4313 11.6342 10.6993 9.9022 10.6298 1.732 10.6298 13.4357 8.8978 4.538 0 13.4357 8.8978 1.975 0.6702 2.475 0.9749 3.2302 1.975 2.841 11.1229 5.7165 6.8403 12.1229 12.1229 6.7165 6.7165 7.8403 7.8403 1.475 0.9749 3.2582 3.6154 2.3262 1.975 0.9749 2.2797 1.475 0.4749 2.2797 0.6702 1.969 2.6369 3.926 12.1229 6.7165 7.8403 12.6229 12.6229 7.2165 7.2165 8.3403 8.3403 2.8202 0.1297 2.3759 0.9226 0 0 3.6917 0.0809 1.438 4.5327 2.7403 1.7195 11.8129 6.4065 7.5303 13.0979 13.0979 13.0979 13.0979 7.6914 7.6914 7.6914 7.6914 8.8153 8.8153 8.8153 8.8153 10.8129 5.4065 6.5303 12.4329 12.4329 7.0265 7.0265 8.1503 8.1503 8 8 8 8 8 8 8 8 6 5 5 6 8 8 17 17 18 18 19 19 20 20 22 23 24 25 27 29 27 28 28 29 27 31 30 31 41 42 5 17 29 30 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 524 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 12 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07BBC020000000000000000000000000001624000002C480000000000005801F800001E0010082000081CE1970605F0BF4C1710A0410661648080802D1110A001502028541083580240C8401E44080F0002D30020F030020000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (4aR,6R,7R,7aS)-6-(6-aminopurin-9-yl)-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol;glycerol IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (4aR,6R,7R,7aS)-6-(6-aminopurin-9-yl)-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphorin-7-ol;propane-1,2,3-triol IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (4<I>a</I><I>R</I>,6<I>R</I>,7<I>R</I>,7<I>a</I><I>S</I>)-6-(6-aminopurin-9-yl)-2-hydroxy-2-oxo-4<I>a</I>,6,7,7<I>a</I>-tetrahydro-4<I>H</I>-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol;propane-1,2,3-triol IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (4aR,6R,7R,7aS)-6-(6-aminopurin-9-yl)-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol;propane-1,2,3-triol IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (4aR,6R,7R,7aS)-6-(6-aminopurin-9-yl)-2-oxidanyl-2-oxidanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol;propane-1,2,3-triol IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (4aR,6R,7R,7aS)-6-adenin-9-yl-2-hydroxy-2-keto-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphorin-7-ol;glycerol InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C10H12N5O6P.3C3H8O3/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7-4(20-10)1-19-22(17,18)21-7;3*4-1-3(6)2-5/h2-4,6-7,10,16H,1H2,(H,17,18)(H2,11,12,13);3*3-6H,1-2H2/t4-,6-,7-,10-;;;/m1.../s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 FDVOKPNJAKFBTK-MSQVLRTGSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 605.19455246 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C19H36N5O15P Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 605.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1C2C(C(C(O2)N3C=NC4=C(N=CN=C43)N)O)OP(=O)(O1)O.C(C(CO)O)O.C(C(CO)O)O.C(C(CO)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)OP(=O)(O1)O.C(C(CO)O)O.C(C(CO)O)O.C(C(CO)O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 337 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 605.19455246 40 4 4 0 0 0 0 0 4 -1