23724715 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 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 2 2 2 2 3 3 3 3 4 4 4 4 5 6 6 7 8 8 9 10 11 14 15 17 17 18 20 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 48 48 49 50 51 51 52 53 53 53 55 55 55 55 56 56 57 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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 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 13.8494 10.6063 9.7897 22.4638 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 4.9917 4.4026 5.9422 4.9889 25.8067 6.7523 31.2461 24.8939 30.4381 3.732 5.2619 24.0838 3.732 30.5443 2.866 12.8337 23.171 13.7466 11.9209 2 13.2421 12.4254 22.361 14.5566 16.2795 17.1923 20.6381 19.7252 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 5.4309 4.122 6.4942 5.4266 25.4591 26.2519 7.0999 6.307 31.8129 25.2414 24.4486 3.0935 29.8424 30.1653 5.8819 24.1476 31.1608 30.6102 29.9278 23.1072 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 14.4154 15.5332 10.2428 16.6271 15.8342 16.8447 17.6376 20.2905 21.0833 20.0728 19.28 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 -1.1957 1.3505 -0.4752 -0.3053 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 -0.1942 -1.0022 -0.5049 -1.8123 1.0455 0.0815 4.294 1.4538 4.8832 -3.0675 -3.5675 0.8675 -4.0675 5.8775 -4.5675 0.2074 1.2758 -0.2009 0.6157 -3.0675 1.1202 -0.7055 0.6894 0.3854 0.5635 0.1552 0.5113 0.9196 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 0.2434 -0.4493 -0.7873 -2.2514 0.5321 0.6141 0.5949 0.5129 4.5452 1.9672 1.8853 -0.463 5.0551 4.3264 -3.5675 0.2507 5.8116 6.494 5.9434 1.8925 -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 -1.4488 -0.6396 1.8527 1.0769 0.995 -0.3582 -0.2763 -0.0021 0.0799 1.433 1.3511 -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 40 41 42 43 49 52 57 49 50 50 52 49 59 54 59 33 36 7 8 45 23 52 54 17 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1900 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 30 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07FBE034000000000000000000000000001E24400002C000000000000005801F800001E04100820000F1CE5D70687F0BFCC1718A841A773748280802D3110B00958A168545883581A40C9401E44080F9602FB01A3FAB8C28F80000000000000000000000000000000000008000000 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] (E)-8-[(1S,2S)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]oct-2-enethioate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (E)-8-[(1S,2S)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]-2-octenethioic 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] (<I>E</I>)-8-[(1<I>S</I>,2<I>S</I>)-3-oxo-2-[(<I>Z</I>)-pent-2-enyl]cyclopentyl]oct-2-enethioate 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] (E)-8-[(1S,2S)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]oct-2-enethioate 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] (E)-8-[(1S,2S)-3-oxidanylidene-2-[(Z)-pent-2-enyl]cyclopentyl]oct-2-enethioate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (E)-8-[(1S,2S)-3-keto-2-[(Z)-pent-2-enyl]cyclopentyl]oct-2-enethioic 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/C39H62N7O18P3S/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/h5,9,11,14,23-26,28,32-34,38,50-51H,4,6-8,10,12-13,15-22H2,1-3H3,(H,41,48)(H,42,52)(H,56,57)(H,58,59)(H2,40,43,44)(H2,53,54,55)/b9-5-,14-11+/t25-,26-,28+,32+,33+,34?,38+/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 WDBPMRZYBZCIQE-PZZPGARMSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 -0.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1041.30849032 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C39H62N7O18P3S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1041.9 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC=CCC1C(CCC1=O)CCCCCC=CC(=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)CCCCC/C=C/C(=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 1041.30849032 68 7 6 1 2 2 0 0 1 -1