445127 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 16 15 15 15 8 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 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 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 20 21 22 23 23 24 25 25 25 26 26 27 27 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 34 34 35 36 36 37 38 39 40 40 40 40 41 41 43 43 44 44 44 45 45 45 46 48 48 48 49 49 49 50 50 50 51 51 51 53 53 53 54 54 54 55 55 55 57 57 56 57 6 9 10 12 8 11 14 15 11 13 17 18 34 35 32 33 65 36 76 77 43 79 41 82 86 47 50 101 52 56 58 102 58 35 37 38 38 39 37 46 42 46 42 80 81 47 48 83 52 55 96 33 34 59 35 60 36 61 62 63 64 39 66 42 41 43 44 45 47 67 68 69 70 71 72 73 74 75 78 49 84 85 52 87 88 51 53 54 56 89 90 58 91 92 93 94 95 57 97 98 99 100 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 1 1 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 1 1 1 1 1 1 1 1 1 1 1 32 6 33 34 59 1 1 33 7 35 32 60 2 1 34 5 32 36 61 1 1 35 5 25 33 62 1 1 41 16 47 40 67 2 1 50 20 53 51 54 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 21.4481 5.3548 8.4752 10.198 5.9405 4.6844 3.4026 7.6651 6.0252 4.6128 9.2852 6.0968 11.1109 9.0615 7.8888 13.8494 10.6063 9.7897 14.4538 24.4921 17.8996 22.4638 26.7195 25.7039 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 2.866 11.9209 13.2421 12.4254 2 14.5566 16.2795 17.1923 24.0838 23.171 18.0024 24.9967 23.6755 19.7252 22.361 20.6381 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 23.5186 22.7257 24.6491 25.4419 23.1095 23.4224 24.2415 18.9789 20.0728 19.28 20.2905 21.0833 24.1286 27.2218 2.6208 3.0224 1.7827 1.9607 0.0182 2.2805 0.5226 1.1963 3.7644 3.6929 2.369 2.352 1.5524 0.9726 2.5927 0.3275 2.8736 1.0479 2.9032 3.3034 3.2594 1.2178 2.1603 3.5633 -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 -3.0444 2.1388 2.6433 0.8176 -1.5444 1.9085 2.0866 1.6783 2.3906 2.7989 2.2647 1.9822 1.4777 2.4428 2.2125 2.0344 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 3.3123 3.2303 1.4688 1.5508 1.7309 0.9118 1.2246 1.2396 2.9562 2.8742 1.521 1.603 3.8056 2.5239 8 8 8 8 8 8 8 8 6 6 5 5 8 8 6 6 25 25 26 26 27 27 28 28 32 33 34 35 37 39 41 50 37 38 38 39 37 46 42 46 6 7 36 25 39 42 16 20 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1610 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 25 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 11 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 24 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07BBE034000000000000000000000000001624000002C000000000000005801F800001E04100820000E5CE5D70687F8BFCC1718A84107F17C8280802D1110B00150A168541083581E60C8401E44080F3602F30020FA36020B00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (3S)-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]-3-hydroxy-3-methyl-5-oxo-pentanoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (3S)-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]-3-hydroxy-3-methyl-5-oxopentanoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (3<I>S</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]-3-hydroxy-3-methyl-5-oxopentanoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (3S)-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]-3-hydroxy-3-methyl-5-oxopentanoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (3S)-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]-3-methyl-3-oxidanyl-5-oxidanylidene-pentanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (3S)-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]-3-hydroxy-5-keto-3-methyl-valeric acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C27H44N7O20P3S/c1-26(2,21(40)24(41)30-5-4-15(35)29-6-7-58-17(38)9-27(3,42)8-16(36)37)11-51-57(48,49)54-56(46,47)50-10-14-20(53-55(43,44)45)19(39)25(52-14)34-13-33-18-22(28)31-12-32-23(18)34/h12-14,19-21,25,39-40,42H,4-11H2,1-3H3,(H,29,35)(H,30,41)(H,36,37)(H,46,47)(H,48,49)(H2,28,31,32)(H2,43,44,45)/t14-,19-,20-,21+,25-,27+/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 CABVTRNMFUVUDM-VRHQGPGLSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 -6.6 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 911.15746899 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C27H44N7O20P3S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 911.7 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 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)CC(C)(CC(=O)O)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C[C@](CC(=O)O)(CC(=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)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 447 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 911.15746899 58 6 6 0 0 0 0 0 1 -1