986 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 39 40 40 41 42 42 42 43 43 43 44 44 44 44 45 45 45 46 46 46 47 47 47 48 48 48 49 49 49 50 50 50 51 51 51 53 53 53 54 54 54 55 55 55 56 56 56 57 57 57 58 58 58 59 59 59 60 60 60 61 61 61 64 64 64 65 65 62 65 6 9 10 12 8 11 13 15 11 14 17 18 31 32 29 30 72 33 77 78 98 40 39 113 117 52 62 63 32 34 35 35 36 34 41 37 41 37 99 100 52 59 114 63 64 131 30 31 66 32 67 33 68 69 70 71 36 73 37 39 40 42 43 52 74 75 76 79 80 81 82 83 84 85 45 46 86 87 47 88 89 48 90 91 49 92 93 50 94 95 51 96 97 53 101 102 54 103 104 55 105 106 56 107 108 57 109 110 58 111 112 61 115 116 62 118 119 60 120 121 63 122 123 124 125 126 65 127 128 129 130 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 29 6 30 31 66 3 1 30 7 29 32 67 3 1 31 5 29 33 68 3 1 32 5 22 30 69 3 1 39 16 38 52 74 3 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 21.4481 5.3548 8.4752 10.198 5.9405 4.6844 3.4026 7.6651 6.0252 4.6128 9.2852 6.0968 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 13.7466 11.9209 2 13.2421 12.4254 29.2524 28.3396 30.0625 27.5296 30.9753 26.6167 31.7854 25.8067 14.5566 32.6982 24.8939 33.5082 24.0838 34.4211 23.171 16.2795 17.1923 35.2311 22.361 18.0024 19.7252 20.6381 5.4309 4.122 6.4942 5.4266 7.0999 6.307 3.0935 5.8819 13.2444 12.2685 11.4757 5.8346 4.0228 1.4631 13.808 13.4952 12.6761 11.8595 12.1723 12.9914 28.9049 29.6977 28.6872 27.8944 30.4101 29.6172 27.182 27.9748 30.6277 31.4206 26.9643 26.1715 8.8084 2.3291 3.403 32.1329 31.3401 25.4591 26.2519 32.3506 33.1434 25.2414 24.4486 33.8558 33.063 23.7362 24.5291 14.4154 15.5332 34.0735 34.8663 10.2428 23.5186 22.7257 16.6271 15.8342 16.8447 17.6376 35.5947 35.7333 34.8675 20.0728 19.28 20.2905 21.0833 18.9789 2.6208 3.0224 1.7827 1.9607 0.0182 2.2805 0.5226 1.1963 3.7644 3.6929 2.369 2.352 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 1.3222 2.1388 -1.5444 2.6433 0.8176 2.9248 3.3331 3.5112 2.7467 3.1028 3.155 3.6892 2.5686 1.9085 3.2809 2.977 3.8673 2.3906 3.459 2.7989 2.0866 1.6783 4.0454 2.2125 2.2647 2.4428 2.0344 1.7665 1.0738 0.7358 -0.7283 2.118 2.036 1.0601 -2.0444 0.9586 2.6522 2.5702 4.3544 3.5023 -1.2344 2.3902 3.2093 2.8965 1.0708 0.2517 0.5645 2.4114 2.4933 3.8465 3.7645 4.0245 3.9426 2.2333 2.3152 2.5894 2.6714 3.6684 3.5865 0.4067 -4.3544 -4.3544 4.2026 4.1207 2.0552 2.1372 2.7675 2.8494 3.4904 3.4084 4.3807 4.2988 1.8772 1.9591 0.0743 0.8835 2.9456 3.0275 3.3758 3.3123 3.2303 2.6 2.5181 1.1649 1.2468 3.5431 4.4089 4.5476 2.9562 2.8742 1.521 1.603 1.2396 8 8 8 8 8 8 8 8 3 3 3 3 8 8 3 22 22 23 23 24 24 25 25 29 30 31 32 34 36 39 34 35 35 36 34 41 37 41 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 1620 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 34 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07FBE034000000000000000000000000001624000002C000000000000005801F800001E04100820000E1CE5D70687F0BFCC1718A8410771748280802D1110B00150A168541083581A60C8401E44080F1602F30021FAB8828900000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 S-[2-[3-[[4-[[[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] hexadecanethioate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 hexadecanethioic acid S-[2-[[3-[[4-[[[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-[[[5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] hexadecanethioate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 S-[2-[3-[[4-[[[5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] hexadecanethioate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 S-[2-[3-[[4-[[[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] hexadecanethioate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 hexadecanethioic acid S-[2-[3-[[4-[[(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/C37H66N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28(46)65-21-20-39-27(45)18-19-40-35(49)32(48)37(2,3)23-58-64(55,56)61-63(53,54)57-22-26-31(60-62(50,51)52)30(47)36(59-26)44-25-43-29-33(38)41-24-42-34(29)44/h24-26,30-32,36,47-48H,4-23H2,1-3H3,(H,39,45)(H,40,49)(H,53,54)(H,55,56)(H2,38,41,42)(H2,50,51,52) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 MNBKLUUYKPBKDU-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 1.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1005.34487583 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C37H66N7O17P3S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1005.9 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCCCCCCCCCCCCCC(=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 CCCCCCCCCCCCCCCC(=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 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 1005.34487583 65 5 0 5 0 0 0 0 1 -1