94140 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 66 66 66 67 67 64 66 6 9 10 11 8 12 13 15 12 14 17 18 31 32 29 30 74 33 76 77 104 40 41 119 123 55 64 65 32 34 35 35 36 34 39 37 39 37 105 106 55 61 120 65 67 137 30 31 68 32 69 33 70 71 72 73 36 75 37 40 41 48 49 78 79 80 55 81 43 44 82 83 45 84 85 46 86 87 47 88 89 50 90 91 51 92 93 94 95 96 97 98 99 52 100 101 53 102 103 54 107 108 56 109 110 57 111 112 58 113 114 59 115 116 60 117 118 63 121 122 64 124 125 62 126 127 65 128 129 130 131 132 67 133 134 135 136 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 29 6 30 31 68 1 1 30 7 32 29 69 2 1 31 5 29 33 70 1 1 32 5 22 30 71 1 1 41 16 55 38 81 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 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 22.4638 17.8996 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 30.0625 29.2524 30.9753 28.3396 31.7854 27.5296 13.2421 12.4254 32.6982 26.6167 33.5082 25.8067 34.4211 14.5566 24.8939 35.2311 24.0838 36.1439 23.171 16.2795 17.1923 36.954 22.361 18.0024 20.6381 19.7252 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 30.4101 29.6172 28.9049 29.6977 30.6277 31.4206 28.6872 27.8944 32.1329 31.3401 27.182 27.9748 13.808 13.4952 12.6761 11.8595 12.1723 12.9914 32.3506 33.1434 26.9643 26.1715 8.8084 2.3291 3.403 33.8558 33.063 25.4591 26.2519 34.0735 34.8663 25.2414 24.4486 35.5787 34.7859 23.7362 24.5291 14.4154 15.5332 35.7963 36.5892 10.2428 23.5186 22.7257 16.6271 15.8342 16.8447 17.6376 37.3175 37.4562 36.5904 20.2905 21.0833 20.0728 19.28 18.9789 2.6208 3.0224 1.7827 1.9607 0.0182 2.2805 0.5226 1.1963 3.7644 3.6929 2.352 2.369 0.9726 1.5524 2.5927 0.3275 2.8736 1.0479 2.9032 1.2178 3.2594 -1.2397 -2.8492 -1.0444 -2.5444 -4.0444 1.5002 1.8564 1.3289 0.5209 1.0182 -0.2892 1.6046 -1.5444 -2.0444 -2.5444 -3.0444 1.7305 -1.5444 2.1388 1.3222 3.5112 2.9248 3.1028 3.3331 3.6892 2.7467 2.6433 0.8176 3.2809 3.155 3.8673 2.5686 3.459 1.9085 2.977 4.0454 2.3906 3.637 2.7989 2.0866 1.6783 4.2234 2.2125 2.2647 2.0344 2.4428 1.7665 1.0738 0.7358 -0.7283 2.118 2.036 1.0601 -2.0444 4.3544 3.5023 -1.2344 2.6522 2.5702 0.9586 4.0245 3.9426 2.4114 2.4933 2.5894 2.6714 3.8465 3.7645 4.2026 4.1207 2.2333 2.3152 2.3902 3.2093 2.8965 1.0708 0.2517 0.5645 2.7675 2.8494 3.6684 3.5865 0.4067 -4.3544 -4.3544 4.3807 4.2988 2.0552 2.1372 2.9456 3.0275 3.4904 3.4084 4.5588 4.4768 1.8772 1.9591 0.0743 0.8835 3.1236 3.2056 3.3758 3.3123 3.2303 2.6 2.5181 1.1649 1.2468 3.7212 4.587 4.7256 1.521 1.603 2.9562 2.8742 1.2396 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 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1660 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 22 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 9 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 36 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07FBE034000000000000000000000000001624000002C000000000000005801F800001E04100820000E1CE5D70687F0BFCC1718A8410771748280802D1110B00150A168541083581A60C8401E44080F1602F30021FAB8828900000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 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] octadecanethioate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 octadecanethioic 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 2021.10.14 <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] octadecanethioate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 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] octadecanethioate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 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] octadecanethioate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 octadecanethioic 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 2021.10.14 InChI=1S/C39H70N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(48)67-23-22-41-29(47)20-21-42-37(51)34(50)39(2,3)25-60-66(57,58)63-65(55,56)59-24-28-33(62-64(52,53)54)32(49)38(61-28)46-27-45-31-35(40)43-26-44-36(31)46/h26-28,32-34,38,49-50H,4-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/t28-,32-,33-,34+,38-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 SIARJEKBADXQJG-LFZQUHGESA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.8 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 1033.37617596 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C39H70N7O17P3S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 1034.0 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCCCCCCCCCCCCCCC(=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 2021.10.14 CCCCCCCCCCCCCCCCCC(=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 2021.10.14 389 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 1033.37617596 67 5 5 0 0 0 0 0 1 -1