11966295 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 93 94 95 96 97 16 15 15 15 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 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 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 6 7 7 8 9 10 12 14 15 15 17 19 20 21 22 22 23 23 23 24 24 25 25 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 32 32 33 34 34 35 36 37 38 38 38 38 39 39 40 40 42 42 42 43 43 43 44 46 46 46 47 47 47 49 49 49 50 50 51 52 52 53 54 54 55 55 56 56 57 50 51 6 9 10 13 8 11 14 16 11 12 17 18 32 33 30 31 64 34 75 76 40 78 39 81 85 45 48 51 53 97 33 35 36 36 37 35 44 41 44 41 79 80 45 46 82 48 49 88 31 32 58 33 59 34 60 61 62 63 37 65 41 39 40 42 43 45 66 67 68 69 70 71 72 73 74 77 47 83 84 48 86 87 50 89 90 91 92 52 53 54 55 56 93 57 94 57 95 96 1 1 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 2 2 2 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 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 1 2 2 1 1 1 1 2 1 1 30 6 31 32 58 1 1 31 7 33 30 59 2 1 32 5 30 34 60 1 1 33 5 23 31 61 1 1 39 15 45 38 66 2 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 93 94 95 96 97 21.4481 5.3548 8.4752 10.198 5.9405 4.6844 3.4026 7.6651 6.0252 4.6128 9.2852 11.1109 6.0968 9.0615 13.8494 7.8888 10.6063 9.7897 14.4538 17.8996 22.4638 24.1866 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 24.0838 23.0682 24.8939 23.8782 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 5.8346 4.0228 1.4631 8.8084 2.3291 3.403 14.4154 15.5332 16.6271 15.8342 10.2428 16.8447 17.6376 18.9789 20.0728 19.28 20.2905 21.0833 22.5022 25.4598 23.8145 25.2933 24.7526 2.608 3.0097 1.7699 1.948 0.0054 2.2677 0.5098 1.1835 3.7516 3.6801 2.3563 1.5396 2.3392 0.9598 0.3147 2.5799 2.8608 1.0351 2.8905 3.2466 1.205 1.3831 -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 2.3778 3.7808 2.9642 4.3672 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 4.3416 3.4895 -1.2472 0.3939 -4.3672 -4.3672 0.0615 0.8707 2.5872 2.5053 3.363 1.1521 1.2341 1.2269 2.9434 2.8614 1.5082 1.5902 4.034 2.711 4.9839 4.3224 1.1299 8 8 8 8 8 8 8 8 6 6 5 5 8 8 6 8 8 8 8 8 8 23 23 24 24 25 25 26 26 30 31 32 33 35 37 39 52 52 53 54 55 56 35 36 36 37 35 44 41 44 6 7 34 23 37 41 15 53 54 55 56 57 57 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1550 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 23 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 10 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 21 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07BBE034000000000000000000000000001624000003C400000000000005801FC00001E04100820000E1CE5DF06B7F6BFCC1718A8432773748282802D3530B009D8A16E5CD88B7E3EE2DD529E75482FF613FB99A7FAF8228F00000000000800000000000000100000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxy-2-hydroxy-3,3-dimethyl-butanoyl]amino]propanoylamino]ethyl] 2-hydroxybenzenecarbothioate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-hydroxybenzenecarbothioic acid S-[2-[[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxy-2-oxolanyl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethyl-1-oxobutyl]amino]-1-oxopropyl]amino]ethyl] ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>S</I>-[2-[3-[[(2<I>R</I>)-4-[[[(2<I>R</I>,3<I>S</I>,4<I>R</I>,5<I>R</I>)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] 2-hydroxybenzenecarbothioate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] 2-hydroxybenzenecarbothioate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-3,3-dimethyl-2-oxidanyl-butanoyl]amino]propanoylamino]ethyl] 2-oxidanylbenzenecarbothioate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-hydroxythiobenzoic acid S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-adenin-9-yl-4-hydroxy-3-phosphonooxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxy-2-hydroxy-3,3-dimethyl-butanoyl]amino]propanoylamino]ethyl] ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C28H40N7O18P3S/c1-28(2,22(39)25(40)31-8-7-18(37)30-9-10-57-27(41)15-5-3-4-6-16(15)36)12-50-56(47,48)53-55(45,46)49-11-17-21(52-54(42,43)44)20(38)26(51-17)35-14-34-19-23(29)32-13-33-24(19)35/h3-6,13-14,17,20-22,26,36,38-39H,7-12H2,1-2H3,(H,30,37)(H,31,40)(H,45,46)(H,47,48)(H2,29,32,33)(H2,42,43,44)/t17-,20-,21-,22+,26-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 YTKKDFTVSNSVEE-TYHXJLICSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 -3.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 887.13633962 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C28H40N7O18P3S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 887.6 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=C4O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)C4=CC=CC=C4O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 409 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 887.13633962 57 5 5 0 0 0 0 0 1 -1