23724714 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 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 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 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 17 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 41 42 42 43 43 44 45 45 45 46 46 47 47 48 48 48 49 49 49 50 51 52 52 52 53 54 54 54 56 56 56 56 58 58 59 59 60 61 61 61 62 62 62 64 64 64 65 65 66 66 66 67 67 67 57 64 7 10 11 13 9 12 14 16 12 15 19 20 35 43 44 41 42 99 47 109 110 118 59 57 58 123 129 63 68 44 50 51 51 53 50 60 55 60 55 119 120 63 66 124 65 68 132 31 32 33 69 35 36 70 34 71 72 37 73 74 35 75 76 39 77 78 38 79 80 40 81 82 46 83 45 84 85 42 43 86 44 87 47 88 89 48 90 91 49 92 93 94 52 95 96 54 97 98 53 100 57 101 102 55 103 104 105 58 59 61 62 63 106 107 108 111 112 113 114 115 116 117 65 121 122 127 128 67 125 126 68 130 131 1 1 1 1 1 2 1 1 1 2 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 2 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 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 69 2 1 31 30 35 36 70 1 1 41 7 42 43 86 1 1 42 8 44 41 87 2 1 43 6 41 47 88 1 1 44 6 23 42 89 1 1 58 18 56 63 106 3 1 39 36 83 46 49 92 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 21.4481 5.3548 8.4752 10.198 31.8398 5.9405 4.6844 3.4026 7.6651 6.0252 4.6128 9.2852 6.0968 9.0615 11.1109 7.8888 22.4638 13.8494 10.6063 9.7897 14.4538 17.8996 4.6783 4.6783 2.866 2 2.866 15.4695 18.9152 29.2524 30.1193 29.4587 28.3396 30.453 30.8613 30.2256 27.5296 26.6167 31.1398 25.8067 4.9917 4.4026 5.9422 4.9889 24.8939 31.2461 6.7523 24.0838 30.4381 3.732 5.2619 23.171 3.732 30.5443 2.866 12.8337 22.361 13.7466 11.9209 2 13.2421 12.4254 14.5566 20.6381 19.7252 16.2795 17.1923 18.0024 28.7699 29.5999 28.8419 29.4576 28.6872 27.8944 30.323 31.0423 30.0766 29.607 27.182 27.9748 26.9643 26.1715 31.6408 25.4591 26.2519 5.4309 4.122 6.4942 5.4266 25.2414 24.4486 31.8129 7.0999 6.307 23.7362 24.5291 29.8424 30.1653 3.0935 5.8819 23.5186 22.7257 31.1608 30.6102 29.9278 13.2444 12.2685 11.4757 5.8346 4.0228 1.4631 13.808 13.4952 12.6761 11.8595 12.1723 12.9914 8.8084 2.3291 3.403 20.2905 21.0833 14.4154 15.5332 16.6271 15.8342 20.0728 19.28 10.2428 16.8447 17.6376 18.9789 1.0977 1.4993 0.2596 0.4376 1.436 -1.5049 0.7574 -1.0005 -0.3268 2.2413 2.1698 0.8459 0.8289 -0.5505 0.0293 1.0696 -0.3053 -1.1957 1.3505 -0.4752 1.3801 1.7363 -2.7628 -4.3722 -2.5675 -4.0675 -5.5675 -0.0229 0.3333 1.4017 1.9002 0.4232 1.81 0.3169 1.2297 2.8945 1.2236 1.6319 3.2997 1.0455 -0.1942 -1.0022 -0.5049 -1.8123 1.4538 4.294 0.0815 0.8675 4.8832 -3.0675 -3.5675 1.2758 -4.0675 5.8775 -4.5675 0.2074 0.6894 -0.2009 0.6157 -3.0675 1.1202 -0.7055 0.3854 0.5113 0.9196 0.5635 0.1552 0.7416 1.0123 2.2387 0.3594 -0.1968 2.3234 2.2414 -0.2893 0.1243 3.4963 2.8523 0.7102 0.7921 2.1453 2.0634 2.9344 0.5321 0.6141 0.2434 -0.4493 -0.7873 -2.2514 1.9672 1.8853 4.5452 0.5949 0.5129 0.3541 0.436 5.0551 4.3264 -0.463 -3.5675 1.7892 1.7072 5.8116 6.494 5.9434 -0.5645 1.1291 1.0472 2.8313 1.9792 -2.7575 0.8671 1.6862 1.3734 -0.4523 -1.2714 -0.9586 -1.1164 -5.8775 -5.8775 -0.0021 0.0799 -1.4488 -0.6396 1.0769 0.995 1.433 1.3511 1.8527 -0.3582 -0.2763 -0.2835 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 41 42 43 44 50 53 58 50 51 51 53 50 60 55 60 33 36 7 8 47 23 53 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 1850 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 31 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] 8-[(1S,2S)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]octanethioate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 8-[(1S,2S)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]octanethioic 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] 8-[(1<I>S</I>,2<I>S</I>)-3-oxo-2-[(<I>Z</I>)-pent-2-enyl]cyclopentyl]octanethioate 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] 8-[(1S,2S)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]octanethioate 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] 8-[(1S,2S)-3-oxidanylidene-2-[(Z)-pent-2-enyl]cyclopentyl]octanethioate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 8-[(1S,2S)-3-keto-2-[(Z)-pent-2-enyl]cyclopentyl]octanethioic 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/C39H64N7O18P3S/c1-4-5-9-13-26-25(15-16-27(26)47)12-10-7-6-8-11-14-30(49)68-20-19-41-29(48)17-18-42-37(52)34(51)39(2,3)22-61-67(58,59)64-66(56,57)60-21-28-33(63-65(53,54)55)32(50)38(62-28)46-24-45-31-35(40)43-23-44-36(31)46/h5,9,23-26,28,32-34,38,50-51H,4,6-8,10-22H2,1-3H3,(H,41,48)(H,42,52)(H,56,57)(H,58,59)(H2,40,43,44)(H2,53,54,55)/b9-5-/t25-,26-,28+,32+,33+,34?,38+/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 JZIQDJLBFKTBAK-NGMBVTCHSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 -0.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1043.32414038 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C39H64N7O18P3S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1043.9 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC=CCC1C(CCC1=O)CCCCCCCC(=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)CCCCCCCC(=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 1043.32414038 68 7 6 1 1 1 0 0 1 -1