25245721 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 16 15 15 15 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 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 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 11 -1 12 -1 15 -1 18 -1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 6 7 7 8 10 14 14 17 20 21 22 22 22 23 23 24 24 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 31 31 32 33 33 34 35 36 37 37 37 37 38 38 39 39 41 41 41 42 42 42 43 45 45 45 46 46 46 48 48 48 49 49 50 51 51 52 52 53 53 54 54 55 55 56 49 50 6 11 12 13 8 9 15 16 9 10 18 19 31 32 29 30 63 33 39 38 75 44 47 50 32 34 35 35 36 34 43 40 43 40 76 77 44 45 78 47 48 83 30 31 57 32 58 33 59 60 61 62 36 64 40 38 39 41 42 44 65 66 67 68 69 70 71 72 73 74 46 79 80 47 81 82 49 84 85 86 87 51 52 53 54 88 55 89 56 90 56 91 92 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 2 2 2 1 1 1 2 1 2 1 1 2 1 1 1 1 1 1 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 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 29 6 30 31 57 3 1 30 7 29 32 58 3 1 31 5 29 33 59 3 1 32 5 22 30 60 3 1 38 14 37 44 65 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 21.4481 5.3548 8.4752 10.198 5.9405 4.6844 3.4026 7.6651 9.2852 11.1109 6.0252 4.6128 6.0968 13.8494 9.0615 7.8888 14.4538 10.6063 9.7897 17.8996 22.4638 4.6783 4.6783 2.866 2 2.866 15.4695 18.9152 4.9917 4.4026 5.9422 4.9889 6.7523 3.732 5.2619 3.732 12.8337 13.7466 11.9209 2.866 13.2421 12.4254 2 14.5566 16.2795 17.1923 18.0024 19.7252 20.6381 22.361 23.171 23.0682 24.0838 23.8782 24.8939 24.791 5.4309 4.122 6.4942 5.4266 7.0999 6.307 3.0935 5.8819 13.2444 12.2685 11.4757 13.808 13.4952 12.6761 11.8595 12.1723 12.9914 1.4631 14.4154 2.3291 3.403 15.5332 16.6271 15.8342 16.8447 17.6376 18.9789 20.0728 19.28 20.2905 21.0833 22.5022 24.1476 23.8145 25.4598 25.2933 2.608 3.0097 1.7699 1.948 0.0054 2.2677 0.5098 1.1835 2.3563 1.5396 3.7516 3.6801 2.3392 0.3147 0.9598 2.5799 2.8905 2.8608 1.0351 3.2466 1.205 -1.2525 -2.8619 -1.0572 -2.5572 -4.0572 1.4874 1.8436 1.3161 0.5081 1.0054 -0.3019 1.5918 -1.5572 -2.0572 -2.5572 1.7177 1.3094 2.126 -3.0572 2.6305 0.8049 -1.5572 1.8958 2.0738 1.6655 2.2519 2.43 2.0216 2.1997 2.7861 3.7808 2.3778 4.3672 2.9642 3.9589 1.7537 1.061 0.723 -0.7411 2.1052 2.0233 1.0473 -2.0572 0.9458 2.6394 2.5575 2.3774 3.1965 2.8837 1.058 0.2389 0.5517 -1.2472 0.0615 -4.3672 -4.3672 0.8707 2.5872 2.5053 1.1521 1.2341 1.2269 2.9434 2.8614 1.5082 1.5902 4.034 1.7611 4.9839 2.711 4.3224 8 8 8 8 8 8 8 8 3 3 3 3 8 8 3 8 8 8 8 8 8 22 22 23 23 24 24 25 25 29 30 31 32 34 36 38 51 51 52 53 54 55 34 35 35 36 34 43 40 43 6 7 33 22 36 40 14 52 53 54 55 56 56 -4 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1480 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 22 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 20 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07BBE034000000000000000000000000001624000003C400000000000005801FC00001E04100820000E1CE5DF06B7F0BFCC1718A8432773748282802D3510B009D8A16854D88B783AE0DD509E65082F9602FB89A7FAB8028F00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [5-(6-aminopurin-9-yl)-2-[[[[4-[[3-(2-benzoylsulfanylethylamino)-3-oxo-propyl]amino]-3-hydroxy-2,2-dimethyl-4-oxo-butoxy]-oxido-phosphoryl]oxy-oxido-phosphoryl]oxymethyl]-4-hydroxy-tetrahydrofuran-3-yl] phosphate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [5-(6-aminopurin-9-yl)-2-[[[[4-[[3-[2-(benzoylthio)ethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]-4-hydroxy-3-oxolanyl] phosphate IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [5-(6-aminopurin-9-yl)-2-[[[[4-[[3-(2-benzoylsulfanylethylamino)-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] phosphate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [5-(6-aminopurin-9-yl)-2-[[[[4-[[3-(2-benzoylsulfanylethylamino)-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] phosphate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [5-(6-aminopurin-9-yl)-2-[[[[2,2-dimethyl-3-oxidanyl-4-oxidanylidene-4-[[3-oxidanylidene-3-[2-(phenylcarbonylsulfanyl)ethylamino]propyl]amino]butoxy]-oxidanidyl-phosphoryl]oxy-oxidanidyl-phosphoryl]oxymethyl]-4-oxidanyl-oxolan-3-yl] phosphate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [5-adenin-9-yl-2-[[[[4-[[3-[2-(benzoylthio)ethylamino]-3-keto-propyl]amino]-3-hydroxy-4-keto-2,2-dimethyl-butoxy]-oxido-phosphoryl]oxy-oxido-phosphoryl]oxymethyl]-4-hydroxy-tetrahydrofuran-3-yl] phosphate InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C28H40N7O17P3S/c1-28(2,22(38)25(39)31-9-8-18(36)30-10-11-56-27(40)16-6-4-3-5-7-16)13-49-55(46,47)52-54(44,45)48-12-17-21(51-53(41,42)43)20(37)26(50-17)35-15-34-19-23(29)32-14-33-24(19)35/h3-7,14-15,17,20-22,26,37-38H,8-13H2,1-2H3,(H,30,36)(H,31,39)(H,44,45)(H,46,47)(H2,29,32,33)(H2,41,42,43)/p-4 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 VEVJTUNLALKRNO-UHFFFAOYSA-J Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 -4.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 867.11012487 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C28H36N7O17P3S-4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 867.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)(COP(=O)([O-])OP(=O)([O-])OCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])C(C(=O)NCCC(=O)NCCSC(=O)C4=CC=CC=C4)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)(COP(=O)([O-])OP(=O)([O-])OCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])C(C(=O)NCCC(=O)NCCSC(=O)C4=CC=CC=C4)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 400 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 867.11012487 56 5 0 5 0 0 0 0 1 -1