23724723 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 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 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 5 6 7 8 8 9 10 11 14 15 17 17 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 35 35 35 36 36 36 37 37 37 38 38 39 39 40 41 41 42 42 43 43 44 45 46 46 47 47 48 49 49 49 50 50 50 50 53 53 54 54 55 55 55 56 57 57 57 58 58 58 60 60 60 61 61 61 62 62 63 63 63 52 60 6 10 11 13 9 12 15 16 12 14 19 20 39 40 37 34 38 83 41 92 93 54 104 53 107 52 113 59 64 40 44 45 45 48 44 56 51 56 51 105 106 59 61 108 62 64 118 31 32 35 65 34 36 66 33 67 68 34 69 70 42 71 72 43 73 74 38 39 75 40 76 41 77 78 79 80 47 81 46 82 48 84 49 85 52 86 51 55 87 88 53 54 57 58 59 89 90 91 101 102 103 100 94 95 96 97 98 99 62 109 110 63 111 112 114 115 64 116 117 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 2 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 1 1 1 1 2 1 2 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 1 1 30 31 35 32 65 2 1 31 30 34 36 66 1 1 37 6 38 39 75 1 1 38 8 40 37 76 2 1 39 5 37 41 77 1 1 40 5 23 38 78 1 1 53 17 50 59 89 3 1 42 35 81 47 86 52 2 1 43 36 82 46 49 85 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 21.4481 5.3548 8.4752 10.198 5.9405 4.6844 28.3941 3.4026 7.6651 6.0252 4.6128 9.2852 6.0968 11.1109 9.0615 7.8888 13.8494 22.4638 10.6063 9.7897 14.4538 17.8996 4.6783 4.6783 2.866 2 2.866 15.4695 18.9152 25.8067 26.6736 26.0129 27.0073 27.4156 24.8939 26.7798 4.9917 4.4026 5.9422 4.9889 6.7523 24.0838 27.6941 3.732 5.2619 27.8003 23.171 3.732 26.9923 12.8337 2.866 22.361 13.7466 11.9209 27.0986 2 13.2421 12.4254 14.5566 20.6381 16.2795 19.7252 17.1923 18.0024 25.3242 27.2528 25.3962 26.0118 26.8773 27.5966 25.2414 24.4486 26.6309 26.1613 5.4309 4.122 6.4942 5.4266 7.0999 6.307 24.1476 28.195 3.0935 5.8819 28.3672 23.1072 26.3967 26.7196 13.2444 12.2685 11.4757 5.8346 4.0228 13.808 13.4952 12.6761 11.8595 12.1723 12.9914 1.4631 27.7151 27.1645 26.4821 8.8084 2.3291 3.403 14.4154 15.5332 20.2905 21.0833 16.6271 15.8342 10.2428 20.0728 19.28 16.8447 17.6376 18.9789 1.2758 1.6774 0.4376 0.6157 -1.3268 0.9354 1.2579 -0.8224 -0.1488 2.4194 2.3478 1.024 1.007 0.2074 -0.3724 1.2476 -1.0176 -0.1272 1.5285 -0.2972 1.5582 1.9143 -2.5847 -4.1942 -2.3894 -3.8894 -5.3894 0.1552 0.5113 1.2236 1.7221 0.2451 0.1388 1.0517 1.6319 2.7164 -0.0162 -0.8242 -0.3268 -1.6342 0.2596 1.0455 3.1216 -2.8894 -3.3894 4.1159 1.4538 -3.8894 4.7051 0.3854 -4.3894 0.8675 -0.0229 0.7938 5.6994 -2.8894 1.2983 -0.5274 0.5635 0.6894 0.7416 1.0977 0.3333 0.9196 0.8342 1.9433 0.1813 -0.3749 -0.4674 -0.0538 2.1453 2.0634 3.3183 2.6743 0.4215 -0.2713 -0.6093 -2.0734 0.773 0.691 0.4288 2.7563 -0.285 -3.3894 4.3671 2.0706 4.877 4.1483 -0.3864 1.3072 1.2252 3.0094 2.1572 1.0451 1.8642 1.5514 -0.2742 -1.0934 -0.7806 -2.5794 5.6336 6.3159 5.7653 -0.9384 -5.6994 -5.6994 -1.2707 -0.4615 0.176 0.2579 1.255 1.173 2.0308 1.6111 1.5292 -0.1801 -0.0982 -0.1054 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 37 38 39 40 44 48 53 44 45 45 48 44 56 51 56 35 36 6 8 41 23 48 51 17 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1830 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 26 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07FBE034000000000000000000000000001E24400002C000000000000005801F800001E04100820000F1CE5D70687F0BFCC1718A841A773748280802D3110B00958A168545883581A40C9401E44080F9602FB01A3FAB8828F80000000000000000000000000000000000008000000 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)-4-[(1R,2S)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]but-2-enethioate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (E)-4-[(1R,2S)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]-2-butenethioic 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>)-4-[(1<I>R</I>,2<I>S</I>)-3-oxo-2-[(<I>Z</I>)-pent-2-enyl]cyclopentyl]but-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)-4-[(1R,2S)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]but-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)-4-[(1R,2S)-3-oxidanylidene-2-[(Z)-pent-2-enyl]cyclopentyl]but-2-enethioate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (E)-4-[(1R,2S)-3-keto-2-[(Z)-pent-2-enyl]cyclopentyl]but-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/C35H54N7O18P3S/c1-4-5-6-9-22-21(11-12-23(22)43)8-7-10-26(45)64-16-15-37-25(44)13-14-38-33(48)30(47)35(2,3)18-57-63(54,55)60-62(52,53)56-17-24-29(59-61(49,50)51)28(46)34(58-24)42-20-41-27-31(36)39-19-40-32(27)42/h5-7,10,19-22,24,28-30,34,46-47H,4,8-9,11-18H2,1-3H3,(H,37,44)(H,38,48)(H,52,53)(H,54,55)(H2,36,39,40)(H2,49,50,51)/b6-5-,10-7+/t21-,22-,24+,28+,29+,30?,34+/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 QSAQFDYWYNLXEC-IFIHXBIBSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 -3.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 985.24589007 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C35H54N7O18P3S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 985.8 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC=CCC1C(CCC1=O)CC=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)C/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 2021.05.07 985.24589007 64 7 6 1 2 2 0 0 1 -1