3082032 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 14 15 17 18 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 36 36 36 37 38 38 39 39 40 40 40 41 41 41 44 45 45 45 46 46 46 48 48 48 49 49 50 49 50 6 9 10 13 8 11 15 16 11 12 17 19 31 32 29 30 57 33 68 69 39 38 71 72 78 43 47 50 32 34 35 35 37 34 44 42 44 42 74 75 43 45 73 47 48 81 30 31 51 32 52 33 53 54 55 56 37 58 38 39 40 41 42 43 59 60 61 62 63 64 65 66 67 70 46 76 77 47 79 80 49 82 83 84 85 86 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 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 29 6 30 31 51 1 1 30 7 32 29 52 2 1 31 5 29 33 53 1 1 32 5 22 30 54 1 1 38 14 43 36 59 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 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 13.8494 9.0615 7.8888 10.6063 14.4538 9.7897 17.8996 23.171 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 12.8337 3.732 13.7466 11.9209 13.2421 12.4254 2.866 14.5566 2 16.2795 17.1923 18.0024 19.7252 20.6381 22.361 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 14.4154 8.8084 15.5332 2.3291 3.403 16.6271 15.8342 10.2428 16.8447 17.6376 18.9789 20.0728 19.28 20.2905 21.0833 22.4247 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 0.3275 0.9726 2.5927 2.8736 2.9032 1.0479 3.2594 2.7989 -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 1.7305 -2.5444 1.3222 2.1388 2.6433 0.8176 -3.0444 1.9085 -1.5444 2.0866 1.6783 2.2647 2.4428 2.0344 2.2125 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 0.0743 0.4067 0.8835 -4.3544 -4.3544 2.6 2.5181 3.3758 1.1649 1.2468 1.2396 2.9562 2.8742 1.521 1.603 1.5958 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 37 38 34 35 35 37 34 44 42 44 6 7 33 22 37 42 14 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1330 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 20 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07BBE034000000000000000000000000001624000002C000000000000005801F800001E04100820000E1CE5D70687F0BFCC1718A8410771F48280802D1110B00150A168541083581A40C8401E44080F1602D30020F230020900000000000000000000000000000000000000000000 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] methanethioate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 methanethioic 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] methanethioate 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] methanethioate 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] methanethioate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 methanethioic 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/C22H36N7O17P3S/c1-22(2,17(33)20(34)25-4-3-13(31)24-5-6-50-11-30)8-43-49(40,41)46-48(38,39)42-7-12-16(45-47(35,36)37)15(32)21(44-12)29-10-28-14-18(23)26-9-27-19(14)29/h9-12,15-17,21,32-33H,3-8H2,1-2H3,(H,24,31)(H,25,34)(H,38,39)(H,40,41)(H2,23,26,27)(H2,35,36,37)/t12-,15-,16-,17+,21-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 SXMOKYXNAPLNCW-GORZOVPNSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 -5.6 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 795.11012487 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C22H36N7O17P3S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 795.5 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)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 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)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 2021.10.14 795.11012487 50 5 5 0 0 0 0 0 1 -1