71627316 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 14 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 42 42 42 42 43 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 56 56 56 57 57 57 58 58 58 59 59 59 60 60 60 61 61 61 62 62 62 63 63 63 64 64 66 66 67 67 67 69 69 68 69 6 9 10 11 8 12 13 15 12 14 17 18 31 32 29 30 76 33 78 79 108 40 41 121 125 55 65 68 32 34 35 35 36 34 39 37 39 37 106 107 55 61 122 65 67 137 30 31 70 32 71 33 72 73 74 75 36 77 37 40 41 46 47 80 81 82 55 83 43 44 84 85 45 86 87 48 88 89 49 90 91 94 95 96 97 98 99 50 92 93 51 100 101 52 102 103 53 104 105 54 109 110 56 111 112 57 113 114 58 115 116 59 117 118 60 119 120 62 123 124 64 126 127 63 128 129 130 131 132 65 133 134 66 135 68 136 69 138 139 140 141 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 2 1 1 1 1 1 1 1 1 29 6 30 31 70 1 1 30 7 32 29 71 2 1 31 5 29 33 72 1 1 32 5 22 30 73 1 1 41 16 55 38 83 2 1 64 60 135 66 136 68 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 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 11.1109 7.8888 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 13.7466 31.7854 30.9753 32.6982 30.0625 13.2421 12.4254 33.5082 29.2524 34.4211 28.3396 35.2311 27.5296 36.1439 14.5566 26.6167 36.954 25.8067 37.8668 24.8939 16.2795 38.6768 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 13.2444 32.1329 31.3401 30.6277 31.4206 32.3506 33.1434 30.4101 29.6172 33.8558 33.063 13.808 13.4952 12.6761 11.8595 12.1723 12.9914 28.9049 29.6977 34.0735 34.8663 28.6872 27.8944 2.3291 3.403 8.8084 35.5787 34.7859 27.182 27.9748 35.7963 36.5892 26.9643 26.1715 37.3016 36.5087 25.4591 26.2519 14.4154 15.5332 37.5192 38.3121 10.2428 25.2414 24.4486 16.6271 15.8342 39.0404 39.1791 38.3133 16.8447 17.6376 24.1476 23.1072 18.9789 20.0728 19.28 20.2905 21.0833 2.5973 2.9989 1.7591 1.9372 -0.0053 2.2569 0.4991 1.1727 3.7409 3.6693 2.3285 2.3455 0.9491 1.5289 2.5692 0.3039 2.85 1.0244 2.8797 3.2358 1.1943 -1.2632 -2.8727 -1.068 -2.568 -4.068 1.4767 1.8328 1.3053 0.4973 0.9947 -0.3127 1.581 -1.568 -2.068 -2.568 -3.068 1.7069 -1.568 2.1153 1.2986 3.6657 3.0793 3.2574 3.4876 2.6198 0.7941 3.8438 2.9012 3.4354 3.3096 4.0218 2.7232 3.6135 1.885 3.1315 4.1999 2.5451 3.7916 2.9534 2.0631 4.378 1.6548 2.367 2.2411 2.7753 2.4192 2.189 2.0109 1.743 1.0502 0.7122 -0.7519 2.0945 2.0125 1.0365 -2.068 4.3309 3.4788 -1.2579 2.6287 2.5467 0.9351 4.1791 4.0971 2.5659 2.6478 2.744 2.8259 4.001 3.9191 4.3572 4.2752 2.3666 3.1857 2.8729 1.0473 0.2281 0.5409 2.3878 2.4698 2.922 3.004 3.823 3.741 -4.378 -4.378 0.3831 4.5352 4.4533 2.2098 2.2917 3.1001 3.182 3.6449 3.5629 4.7133 4.6313 2.0317 2.1136 0.0508 0.86 3.2782 3.3601 3.3522 3.4668 3.3849 2.5765 2.4945 3.8757 4.7415 4.8802 1.1414 1.2233 1.7503 3.3921 1.2161 2.9326 2.8507 1.4975 1.5794 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 41 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 1740 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 37 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)-icos-2-enethioate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (E)-2-eicosenethioic 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>)-icos-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)-icos-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)-icos-2-enethioate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (E)-eicos-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/C41H72N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(50)69-25-24-43-31(49)22-23-44-39(53)36(52)41(2,3)27-62-68(59,60)65-67(57,58)61-26-30-35(64-66(54,55)56)34(51)40(63-30)48-29-47-33-37(42)45-28-46-38(33)48/h20-21,28-30,34-36,40,51-52H,4-19,22-27H2,1-3H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/b21-20+/t30-,34-,35-,36+,40-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 ROOFWBIMBMJYGA-DSAUMYHJSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1059.39182602 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C41H72N7O17P3S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1060.0 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCCCCCCCCCCCCCCCC=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 CCCCCCCCCCCCCCCCC/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 1059.39182602 69 5 5 0 1 1 0 0 1 -1