71312091 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 15 15 15 15 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 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 2 2 2 2 3 3 3 3 4 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 12 15 16 20 21 24 24 24 25 25 25 26 26 27 27 28 28 29 29 30 30 31 31 32 32 32 33 33 33 34 34 34 35 35 35 36 36 36 37 37 38 38 39 40 41 41 42 42 43 43 44 44 45 46 47 48 49 50 53 54 11 13 15 17 12 14 16 18 13 19 20 22 14 19 21 23 39 41 40 42 35 67 36 68 37 69 38 70 43 44 79 80 81 82 39 45 47 40 46 48 47 49 48 50 45 53 46 54 51 53 52 54 51 75 76 52 77 78 83 84 85 37 39 55 38 40 56 41 57 42 58 59 60 43 61 44 62 63 64 65 66 49 50 71 72 51 52 73 74 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 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 1 1 1 2 2 1 1 35 7 39 37 55 2 1 36 8 40 38 56 2 1 37 9 35 41 57 1 1 38 10 36 42 58 1 1 39 5 24 35 59 1 1 40 6 25 36 60 1 1 41 5 37 43 61 1 1 42 6 38 44 62 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 7.0121 12.1807 8.735 10.4578 4.4775 15.6833 1.9395 16.5155 3.2213 14.3522 6.2021 13.0936 7.8221 11.2679 7.5985 12.589 6.4257 11.7724 9.6478 9.1433 11.0442 8.3267 9.8715 3.2152 17.4038 3.2152 18.7976 1.403 18.1408 0.5369 19.8729 1.403 20.7389 10.6379 2.9395 16.017 3.5287 15.0226 3.5259 16.4253 4.4792 14.8164 5.2892 13.9036 2.269 18.1408 3.7988 17.8089 2.269 19.0069 1.403 19.8729 0.5369 19.0069 2.659 16.6362 3.9678 14.4241 3.9635 16.5868 5.0311 14.7851 5.6368 4.844 14.2512 13.4583 1.6304 16.2046 3.637 14.5428 4.4188 17.4989 0 19.0069 0.866 1.9399 21.2758 20.7389 7.3453 12.2255 8.7797 10.7911 11.1749 10.101 10.6379 6.1371 6.6713 6.3151 6.4932 4.3726 6.9395 4.877 4.4894 6.6349 4.7205 5.5507 6.263 6.7235 7.0796 5.327 7.5841 6.9471 5.7584 5.9068 7.228 5.6832 5.4023 7.3032 3.1147 6.4753 1.5053 7.2801 3.31 4.8082 1.81 4.8082 0.31 6.3082 10.7047 4.8753 5.3563 5.6833 5.4625 4.0652 6.2691 5.3726 6.441 5.959 6.8493 2.81 5.8082 2.31 7.3831 1.81 6.3082 1.31 5.8082 2.81 4.3082 5.4282 5.3876 6.1209 5.624 3.6261 6.8677 5.0902 7.0602 6.4724 6.3905 7.3628 7.2808 5.4145 3.953 7.0949 4.1306 2.31 7.92 3.12 3.6882 0 0 5.9982 6.9282 4.7611 8.0863 7.7302 5.1172 11.0147 11.0147 10.0847 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 6 6 6 6 5 5 5 5 8 8 8 8 24 24 25 25 26 26 27 27 28 28 29 29 30 30 31 31 35 36 37 38 39 40 41 42 45 46 49 50 45 47 46 48 47 49 48 50 45 53 46 54 51 53 52 54 7 8 9 10 24 25 43 44 49 50 51 52 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1410 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 28 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 11 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 14 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07BFE03800000000000000000000000000162C489002C580000000000005801FE00001E0010082000081CE1970605F0BF4C1710A0410661648080802D1110A001502028541083580240C8401E44080F0002D30020F030020000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] [[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl] hydrogen phosphate;ammonia IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-2-oxolanyl]methoxy-hydroxyphosphoryl] [[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-2-oxolanyl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate;ammonia IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [[(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] [[[(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] hydrogen phosphate;azane IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate;azane IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl] hydrogen phosphate;azane IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [[(2R,3S,4R,5R)-5-adenin-9-yl-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] [[[(2R,3S,4R,5R)-5-adenin-9-yl-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl] hydrogen phosphate;ammonia InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C20H28N10O19P4.H3N/c21-15-9-17(25-3-23-15)29(5-27-9)19-13(33)11(31)7(45-19)1-43-50(35,36)47-52(39,40)49-53(41,42)48-51(37,38)44-2-8-12(32)14(34)20(46-8)30-6-28-10-16(22)24-4-26-18(10)30;/h3-8,11-14,19-20,31-34H,1-2H2,(H,35,36)(H,37,38)(H,39,40)(H,41,42)(H2,21,23,25)(H2,22,24,26);1H3/t7-,8-,11-,12-,13-,14-,19-,20-;/m1./s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 JTLRVYSRZSPJKJ-AHKIGRPSSA-N Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 853.07481579 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C20H31N11O19P4 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 853.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)N5C=NC6=C(N=CN=C65)N)O)O)O)O)N.N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 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)(O)OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=NC6=C(N=CN=C65)N)O)O)O)O)N.N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 435 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 853.07481579 54 8 8 0 0 0 0 0 2 -1