23724722 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 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 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 6 7 8 8 9 10 11 12 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 41 42 42 43 43 43 44 44 45 45 47 48 49 49 49 50 51 51 51 51 52 52 52 54 54 54 55 55 56 56 57 58 58 58 59 59 59 60 60 62 62 62 63 63 63 46 54 7 11 12 14 9 13 16 17 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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 21.4481 5.3548 8.4752 10.198 5.9405 28.3941 4.6844 3.4026 7.6651 22.4638 6.0252 4.6128 9.2852 6.0968 11.1109 9.0615 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 25.8067 26.6736 26.0129 24.8939 27.0073 27.4156 26.7798 24.0838 4.9917 4.4026 5.9422 4.9889 27.6941 23.171 6.7523 27.8003 22.361 3.732 5.2619 26.9923 3.732 12.8337 27.0986 2.866 20.6381 13.7466 11.9209 2 13.2421 12.4254 19.7252 14.5566 16.2795 17.1923 18.0024 25.3242 27.2528 25.3962 26.0118 25.2414 24.4486 26.8773 27.5966 26.6309 26.1613 23.7362 24.5291 5.4309 4.122 6.4942 5.4266 28.195 23.5186 22.7257 7.0999 6.307 28.3672 3.0935 5.8819 26.3967 26.7196 27.7151 27.1645 26.4821 13.2444 20.2905 21.0833 12.2685 11.4757 5.8346 4.0228 1.4631 13.808 13.4952 12.6761 11.8595 12.1723 12.9914 20.0728 19.28 8.8084 2.3291 3.403 14.4154 15.5332 18.9789 16.6271 15.8342 16.8447 17.6376 10.2428 1.2758 1.6774 0.4376 0.6157 -1.3268 1.2579 0.9354 -0.8224 -0.1488 -0.1272 2.4194 2.3478 1.024 1.007 0.2074 -0.3724 1.2476 -1.0176 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 1.6319 0.1388 1.0517 2.7164 1.0455 -0.0162 -0.8242 -0.3268 -1.6342 3.1216 1.4538 0.2596 4.1159 0.8675 -2.8894 -3.3894 4.7051 -3.8894 0.3854 5.6994 -4.3894 0.6894 -0.0229 0.7938 -2.8894 1.2983 -0.5274 1.0977 0.5635 0.7416 0.3333 0.9196 0.8342 1.9433 0.1813 -0.3749 2.1453 2.0634 -0.4674 -0.0538 3.3183 2.6743 0.5321 0.6141 0.4215 -0.2713 -0.6093 -2.0734 2.7563 1.9672 1.8853 0.773 0.691 4.3671 -0.285 -3.3894 4.877 4.1483 5.6336 6.3159 5.7653 -0.3864 0.176 0.2579 1.3072 1.2252 3.0094 2.1572 -2.5794 1.0451 1.8642 1.5514 -0.2742 -1.0934 -0.7806 1.6111 1.5292 -0.9384 -5.6994 -5.6994 -1.2707 -0.4615 -0.1054 1.255 1.173 -0.1801 -0.0982 2.0308 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 38 39 40 41 47 50 55 47 48 48 50 47 57 53 57 33 36 7 8 44 23 50 53 18 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1780 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 27 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] 4-[(1S,2S)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]butanethioate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[(1S,2S)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]butanethioic 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] 4-[(1<I>S</I>,2<I>S</I>)-3-oxo-2-[(<I>Z</I>)-pent-2-enyl]cyclopentyl]butanethioate 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] 4-[(1S,2S)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]butanethioate 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] 4-[(1S,2S)-3-oxidanylidene-2-[(Z)-pent-2-enyl]cyclopentyl]butanethioate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[(1S,2S)-3-keto-2-[(Z)-pent-2-enyl]cyclopentyl]butanethioic 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/C35H56N7O18P3S/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/h5-6,19-22,24,28-30,34,46-47H,4,7-18H2,1-3H3,(H,37,44)(H,38,48)(H,52,53)(H,54,55)(H2,36,39,40)(H2,49,50,51)/b6-5-/t21-,22-,24+,28+,29+,30?,34+/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 YYUZYSVPFVOYLB-QXQVKYSUSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 -2.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 987.26154013 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C35H56N7O18P3S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 987.8 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC=CCC1C(CCC1=O)CCCC(=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)CCCC(=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 2021.05.07 987.26154013 64 7 6 1 1 1 0 0 1 -1