71627307 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 16 15 15 15 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 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 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 7 8 9 10 13 15 16 16 17 19 20 21 22 22 22 23 23 24 24 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 31 31 32 33 33 34 35 36 38 38 38 38 39 40 40 41 41 41 41 42 42 42 43 43 44 44 44 45 45 45 46 46 46 47 47 47 48 48 48 49 49 49 50 50 50 51 51 51 52 52 52 53 53 53 54 54 54 55 55 55 56 56 56 57 57 57 59 59 59 60 60 60 61 61 61 62 62 62 63 63 63 64 64 64 65 65 65 66 66 68 68 69 69 69 71 71 70 71 6 9 10 11 8 12 13 14 12 15 17 18 31 32 29 30 78 33 80 81 114 40 43 127 131 58 67 70 32 34 35 35 36 34 39 37 39 37 110 111 58 63 128 67 69 143 30 31 72 32 73 33 74 75 76 77 36 79 37 40 43 50 51 82 83 84 42 44 85 86 45 87 88 58 89 46 90 91 47 92 93 48 94 95 49 96 97 52 98 99 53 100 101 102 103 104 105 106 107 54 108 109 55 112 113 56 115 116 57 117 118 59 119 120 60 121 122 61 123 124 62 125 126 64 129 130 66 132 133 65 134 135 136 137 138 67 139 140 68 141 70 142 71 144 145 146 147 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 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 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 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 1 1 1 1 1 1 1 1 29 6 30 31 72 1 1 30 7 32 29 73 2 1 31 5 29 33 74 1 1 32 5 22 30 75 1 1 43 16 58 38 89 2 1 66 62 141 68 142 70 2 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 21.4481 5.3548 8.4752 10.198 5.9405 4.6844 3.4026 7.6651 6.0252 4.6128 6.0968 9.2852 9.0615 7.8888 11.1109 13.8494 10.6063 9.7897 14.4538 17.8996 22.4638 4.6783 4.6783 2.866 2 2.866 15.4695 18.9152 4.9917 4.4026 5.9422 4.9889 6.7523 3.732 5.2619 3.732 2.866 12.8337 2 11.9209 32.6982 31.7854 13.7466 33.5082 30.9753 34.4211 30.0625 35.2311 29.2524 13.2421 12.4254 36.1439 28.3396 36.954 27.5296 37.8668 26.6167 14.5566 38.6768 25.8067 39.5897 24.8939 16.2795 40.3997 17.1923 24.0838 18.0024 23.171 19.7252 22.361 20.6381 5.4309 4.122 6.4942 5.4266 7.0999 6.307 3.0935 5.8819 5.8346 4.0228 1.4631 12.2685 11.4757 32.3506 33.1434 32.1329 31.3401 13.2444 33.8558 33.063 30.6277 31.4206 34.0735 34.8663 30.4101 29.6172 35.5787 34.7859 28.9049 29.6977 13.808 13.4952 12.6761 11.8595 12.1723 12.9914 35.7963 36.5892 2.3291 3.403 28.6872 27.8944 8.8084 37.3016 36.5087 27.182 27.9748 37.5192 38.3121 26.9643 26.1715 39.0244 38.2316 25.4591 26.2519 14.4154 15.5332 39.2421 40.0349 10.2428 25.2414 24.4486 16.6271 15.8342 40.7633 40.9019 40.0362 16.8447 17.6376 24.1476 23.1072 18.9789 20.0728 19.28 20.2905 21.0833 2.5082 2.9099 1.6701 1.8482 -0.0944 2.1679 0.41 1.0837 3.6519 3.5803 2.2395 2.2565 0.8601 2.4801 1.4398 0.2149 2.761 0.9353 2.7907 3.1468 1.1052 -1.3522 -2.9617 -1.157 -2.657 -4.157 1.3877 1.7438 1.2163 0.4083 0.9056 -0.4017 1.492 -1.657 -2.157 -2.657 -3.157 1.6179 -1.657 2.0262 3.1683 3.5766 1.2096 3.7547 2.9903 3.3464 3.3986 3.9328 2.8122 2.5308 0.7051 3.5245 3.2205 4.1108 2.6341 3.7025 3.0424 1.796 4.2889 2.4561 3.8806 2.8644 1.974 4.467 1.5657 2.278 2.1521 2.6863 2.3302 2.0999 1.9219 1.654 0.9612 0.6232 -0.8409 2.0054 1.9235 0.9475 -2.157 4.2418 3.3897 -1.347 2.5396 2.4577 2.6549 2.7369 4.09 4.0081 0.846 4.2681 4.1862 2.4769 2.5588 2.833 2.9149 3.912 3.83 4.4462 4.3642 2.2988 2.3807 2.2776 3.0967 2.7839 0.9582 0.1391 0.4519 3.0111 3.093 -4.467 -4.467 3.7339 3.652 0.2941 4.6242 4.5423 2.1207 2.2027 3.1891 3.2711 3.5558 3.4739 4.8023 4.7204 1.9427 2.0246 -0.0383 0.7709 3.3672 3.4491 3.2632 3.3778 3.2958 2.4874 2.4055 3.9648 4.8305 4.9692 1.0523 1.1343 1.6613 3.303 1.1271 2.8436 2.7616 1.4085 1.4904 8 8 8 8 8 8 8 8 6 6 5 5 8 8 6 22 22 23 23 24 24 25 25 29 30 31 32 34 36 43 34 35 35 36 34 39 37 39 6 7 33 22 36 37 16 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1770 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 22 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 39 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07FBE034000000000000000000000000001624000002C000000000000005801F800001E04100820000E1CE5D70687F0BFCC1718A8412773748280802D3110B00958A168545883581A40C9401E44080F9602FB01A3F2B0820900000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 S-[2-[3-[[(2R)-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)-docos-2-enethioate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (E)-2-docosenethioic acid S-[2-[[3-[[(2R)-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-[[(2<I>R</I>)-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>)-docos-2-enethioate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 S-[2-[3-[[(2R)-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)-docos-2-enethioate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 S-[2-[3-[[(2R)-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)-docos-2-enethioate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (E)-docos-2-enethioic acid S-[2-[3-[[(2R)-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/C43H76N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-34(52)71-27-26-45-33(51)24-25-46-41(55)38(54)43(2,3)29-64-70(61,62)67-69(59,60)63-28-32-37(66-68(56,57)58)36(53)42(65-32)50-31-49-35-39(44)47-30-48-40(35)50/h22-23,30-32,36-38,42,53-54H,4-21,24-29H2,1-3H3,(H,45,51)(H,46,55)(H,59,60)(H,61,62)(H2,44,47,48)(H2,56,57,58)/b23-22+/t32-,36-,37-,38+,42-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 KRTIFNFQCJTGMV-DYAVHEMFSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1087.42312615 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C43H76N7O17P3S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1088.1 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCCCCCCCCCCCCCCCCCC=CC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCCCCCCCCCCCCCCCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 389 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1087.42312615 71 5 5 0 1 1 0 0 1 -1