23724718 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 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 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 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 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 6 6 7 8 8 9 10 11 14 15 16 18 18 19 21 22 23 23 23 24 24 25 25 26 26 27 27 27 28 28 28 29 29 29 30 30 30 30 31 31 31 32 32 32 33 33 33 34 34 34 36 36 36 37 37 37 38 38 38 39 39 40 40 40 41 41 42 42 43 44 44 44 45 45 46 46 47 47 47 48 49 49 49 50 51 53 53 53 54 54 54 54 56 56 57 57 58 59 59 59 60 60 60 61 61 61 63 63 64 64 64 65 65 65 52 61 7 10 11 13 9 12 15 17 12 16 19 20 35 42 43 40 41 93 45 103 104 52 114 57 56 119 123 62 66 43 48 50 50 51 48 58 55 58 55 115 116 62 64 120 63 66 126 31 32 33 67 35 36 68 34 69 70 37 71 72 35 73 74 39 75 76 38 77 78 44 79 80 46 81 41 42 82 43 83 45 84 85 47 86 87 88 89 49 90 52 91 92 51 53 94 95 96 55 97 98 99 56 57 59 60 62 100 101 102 105 106 107 108 109 110 111 63 112 113 117 118 65 121 122 66 124 125 1 1 1 1 1 2 1 1 1 2 1 1 1 2 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 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 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 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 30 31 33 32 67 2 1 31 30 35 36 68 1 1 40 7 41 42 82 1 1 41 8 43 40 83 2 1 42 6 40 45 84 1 1 43 6 23 41 85 1 1 56 18 54 62 100 3 1 39 36 81 46 49 90 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 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 21.4481 5.3548 8.4752 10.198 30.117 5.9405 4.6844 3.4026 7.6651 6.0252 4.6128 9.2852 6.0968 22.4638 9.0615 11.1109 7.8888 13.8494 10.6063 9.7897 14.4538 17.8996 4.6783 4.6783 2.866 2 2.866 15.4695 18.9152 27.5296 28.3965 27.7358 26.6167 28.7301 29.1384 28.5027 25.8067 24.8939 29.417 4.9917 4.4026 5.9422 4.9889 24.0838 6.7523 29.5232 23.171 3.732 28.7152 5.2619 3.732 22.361 28.8215 12.8337 2.866 13.7466 11.9209 2 13.2421 12.4254 20.6381 14.5566 19.7252 16.2795 17.1923 18.0024 27.0471 28.9757 27.1191 27.7347 26.9643 26.1715 28.6002 29.3195 28.3538 27.8841 25.4591 26.2519 25.2414 24.4486 29.9179 5.4309 4.1201 6.4942 5.4266 23.7362 24.5291 7.0999 6.307 30.09 23.5186 22.7257 3.0935 28.1195 28.4425 5.8819 29.438 28.8873 28.205 13.2444 12.2685 11.4757 5.8346 4.0228 1.4631 13.808 13.4952 12.6761 11.8595 12.1723 12.9914 20.2905 21.0833 8.8084 2.3291 3.403 20.0728 19.28 14.4154 15.5332 16.6271 15.8342 10.2428 16.8447 17.6376 18.9789 1.1867 1.5884 0.3486 0.5267 1.3469 -1.4159 0.8464 -0.9115 -0.2378 2.3304 2.2588 0.935 0.918 -0.2163 -0.4614 0.1183 1.1586 -1.1066 1.4395 -0.3862 1.4692 1.8253 -2.6738 -4.2832 -2.4785 -3.9785 -5.4785 0.0662 0.4223 1.3126 1.8111 0.3341 1.721 0.2279 1.1407 2.8055 1.1346 1.5429 3.2106 -0.1052 -0.9132 -0.4159 -1.7232 0.9565 0.1705 4.205 1.3648 -2.9785 4.7942 -3.4785 -3.9785 0.7784 5.7885 0.2964 -4.4785 -0.1119 0.7047 -2.9785 1.2092 -0.6164 0.6004 0.4745 1.0087 0.6525 0.2442 0.8306 0.9233 2.0323 0.2704 -0.2859 2.2344 2.1524 -0.3784 0.0353 3.4073 2.7633 0.6212 0.7031 2.0563 1.9743 2.8453 0.3324 -1.4651 -0.6983 -2.1624 0.4431 0.525 0.6839 0.602 4.4562 1.8782 1.7963 -0.374 4.9661 4.2374 -3.4785 5.7226 6.405 5.8544 -0.4755 1.2181 1.1362 2.9203 2.0682 -2.6685 0.9561 1.7752 1.4624 -0.3633 -1.1824 -0.8696 0.087 0.1689 -1.0274 -5.7885 -5.7885 1.5221 1.4401 -1.3598 -0.5506 1.1659 1.084 1.9417 -0.2692 -0.1872 -0.1944 8 8 8 8 8 8 8 8 6 6 6 6 5 5 8 8 3 23 23 24 24 25 25 26 26 30 31 40 41 42 43 48 51 56 48 50 50 51 48 58 55 58 33 36 7 8 45 23 51 55 18 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1820 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 9 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 29 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07FBE034000000000000000000000000001E24400002C000000000000005801F800001E04100820000F1CE5D70687F0BFCC1718A841A773748280802D3110B00958A168541883581A60C9401E44080F9602FB0023FAB8C28F80000000000000000000000000000000000008000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 S-[2-[3-[[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] 6-[(1S,2S)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]hexanethioate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-[(1S,2S)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]hexanethioic acid S-[2-[[3-[[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-[[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] 6-[(1<I>S</I>,2<I>S</I>)-3-oxo-2-[(<I>Z</I>)-pent-2-enyl]cyclopentyl]hexanethioate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 S-[2-[3-[[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] 6-[(1S,2S)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]hexanethioate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 S-[2-[3-[[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] 6-[(1S,2S)-3-oxidanylidene-2-[(Z)-pent-2-enyl]cyclopentyl]hexanethioate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-[(1S,2S)-3-keto-2-[(Z)-pent-2-enyl]cyclopentyl]hexanethioic acid S-[2-[3-[[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/C37H60N7O18P3S/c1-4-5-7-11-24-23(13-14-25(24)45)10-8-6-9-12-28(47)66-18-17-39-27(46)15-16-40-35(50)32(49)37(2,3)20-59-65(56,57)62-64(54,55)58-19-26-31(61-63(51,52)53)30(48)36(60-26)44-22-43-29-33(38)41-21-42-34(29)44/h5,7,21-24,26,30-32,36,48-49H,4,6,8-20H2,1-3H3,(H,39,46)(H,40,50)(H,54,55)(H,56,57)(H2,38,41,42)(H2,51,52,53)/b7-5-/t23-,24-,26+,30+,31+,32?,36+/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 VWFUYQVGVAEVNH-KPWNWRCDSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 -1.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1015.29284026 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C37H60N7O18P3S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1015.9 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC=CCC1C(CCC1=O)CCCCCC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC2C(C(C(O2)N3C=NC4=C(N=CN=C43)N)O)OP(=O)(O)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC/C=C\C[C@H]1[C@H](CCC1=O)CCCCCC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)OP(=O)(O)O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 406 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1015.29284026 66 7 6 1 1 1 0 0 1 -1