9543050 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 16 15 15 15 8 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 12 14 15 15 17 19 20 21 22 22 23 24 24 24 25 25 26 26 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 33 33 34 35 35 36 37 38 39 39 39 39 40 40 41 41 43 43 43 44 44 44 45 47 47 47 48 48 48 50 50 50 51 51 52 53 53 54 54 55 55 55 51 52 6 9 10 13 8 11 14 16 11 12 17 18 33 34 31 32 63 35 74 75 41 77 40 80 84 46 49 52 56 96 56 34 36 37 37 38 36 45 42 45 42 78 79 46 47 81 49 50 87 32 33 57 34 58 35 59 60 61 62 38 64 42 40 41 43 44 46 65 66 67 68 69 70 71 72 73 76 48 82 83 49 85 86 51 88 89 90 91 53 54 92 55 93 56 94 95 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 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 2 1 1 1 1 1 1 31 6 32 33 57 1 1 32 7 34 31 58 2 1 33 5 31 35 59 1 1 34 5 24 32 60 1 1 40 15 46 39 65 2 1 53 52 92 54 93 55 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 21.4481 5.3548 8.4752 10.198 5.9405 4.6844 3.4026 7.6651 6.0252 4.6128 9.2852 11.1109 6.0968 9.0615 13.8494 7.8888 10.6063 9.7897 14.4538 17.8996 22.4638 26.6167 25.9095 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 12.8337 13.7466 11.9209 2.866 13.2421 12.4254 2 14.5566 16.2795 17.1923 18.0024 19.7252 20.6381 22.361 23.171 24.0838 24.8939 25.8067 5.4309 4.122 6.4942 5.4266 7.0999 6.307 3.0935 5.8819 13.2444 12.2685 11.4757 13.808 13.4952 12.6761 11.8595 12.1723 12.9914 5.8346 4.0228 1.4631 8.8084 2.3291 3.403 14.4154 15.5332 16.6271 15.8342 10.2428 16.8447 17.6376 18.9789 20.0728 19.28 20.2905 21.0833 23.1072 24.1476 25.2414 24.4486 27.1827 2.6208 3.0224 1.7827 1.9607 0.0182 2.2805 0.5226 1.1963 3.7644 3.6929 2.369 1.5524 2.352 0.9726 0.3275 2.5927 2.8736 1.0479 2.9032 3.2594 1.2178 3.155 1.5739 -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 1.7305 1.3222 2.1388 -3.0444 2.6433 0.8176 -1.5444 1.9085 2.0866 1.6783 2.2647 2.4428 2.0344 2.2125 2.7989 2.3906 2.977 2.5686 1.7665 1.0738 0.7358 -0.7283 2.118 2.036 1.0601 -2.0444 0.9586 2.6522 2.5702 2.3902 3.2093 2.8965 1.0708 0.2517 0.5645 4.3544 3.5023 -1.2344 0.4067 -4.3544 -4.3544 0.0743 0.8835 2.6 2.5181 3.3758 1.1649 1.2468 1.2396 2.9562 2.8742 1.521 1.603 3.4156 1.7738 3.4904 3.4084 2.9019 8 8 8 8 8 8 8 8 6 6 5 5 8 8 6 24 24 25 25 26 26 27 27 31 32 33 34 36 38 40 36 37 37 38 36 45 42 45 6 7 35 24 38 42 15 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1570 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 24 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 10 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 23 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07BBE034000000000000000000000000001624000002C000000000000005801F800001E04100820000E1CE5D70687F8BFCC1718A84127F37C8280802D3110B00958A168545883581A40C9401E44080F5602FB01A2F230020900000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (E)-5-[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]ethylsulfanyl]-5-oxo-pent-3-enoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (E)-5-[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]ethylthio]-5-oxo-3-pentenoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (<I>E</I>)-5-[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]ethylsulfanyl]-5-oxopent-3-enoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (E)-5-[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]ethylsulfanyl]-5-oxopent-3-enoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (E)-5-[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]ethylsulfanyl]-5-oxidanylidene-pent-3-enoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (E)-5-[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]ethylthio]-5-keto-pent-3-enoic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C26H40N7O19P3S/c1-26(2,21(39)24(40)29-7-6-15(34)28-8-9-56-17(37)5-3-4-16(35)36)11-49-55(46,47)52-54(44,45)48-10-14-20(51-53(41,42)43)19(38)25(50-14)33-13-32-18-22(27)30-12-31-23(18)33/h3,5,12-14,19-21,25,38-39H,4,6-11H2,1-2H3,(H,28,34)(H,29,40)(H,35,36)(H,44,45)(H,46,47)(H2,27,30,31)(H2,41,42,43)/b5-3+/t14-,19-,20-,21+,25-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 URTLOTISFJPPOU-DEGQQWIJSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 -5.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 879.13125424 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C26H40N7O19P3S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 879.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCSC(=O)C=CCC(=O)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(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)[C@H](C(=O)NCCC(=O)NCCSC(=O)/C=C/CC(=O)O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 426 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 879.13125424 56 5 5 0 1 1 0 0 1 -1