70674296 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 35 16 9 9 9 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 3 4 5 6 6 7 8 8 9 10 10 11 11 12 12 13 14 14 14 15 15 15 16 16 16 17 17 18 18 19 19 20 20 20 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 26 26 27 27 28 29 29 30 32 32 32 33 33 33 33 34 34 35 37 37 37 38 38 38 39 39 40 40 41 41 41 43 44 44 45 45 46 47 48 48 50 50 51 46 31 44 51 51 51 29 36 28 39 40 36 47 50 49 50 52 91 52 25 26 28 27 30 31 34 37 38 31 35 30 43 42 43 42 85 86 22 23 24 53 25 54 55 26 56 57 27 58 59 60 61 62 63 64 65 29 32 66 35 67 68 69 34 36 41 70 71 72 42 39 73 74 40 75 76 77 78 79 80 81 82 83 84 45 46 47 87 48 49 49 88 89 90 52 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 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 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 2 2 1 1 1 2 1 1 1 1 29 6 32 28 66 2 1 33 34 36 41 70 1 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 8.9321 9.9321 0.366 0 1.366 8.8768 10.2125 8.7838 7.2305 12.904 12.0992 2.5981 1.732 8.9233 8.3485 8.1624 8.3485 6.5363 5.6703 6.5363 8.302 9.2805 7.6342 7.9914 9.5912 7.9448 8.6592 9.234 8.5662 7.4023 8.9321 7.5876 8.5196 7.8518 7.4023 8.209 9.141 7.4946 9.4516 7.8053 9.4981 6.5363 5.6703 10.4321 11.4321 9.9321 11.9321 10.4321 11.4321 13.007 0.866 1.732 7.6953 9.8943 9.3011 7.2516 7.0872 7.6088 7.4444 9.9737 10.1381 7.331 7.9243 9.0418 9.2061 9.1728 7.7155 6.981 7.4598 8.9337 7.4692 7.3049 9.7548 9.1615 7.112 6.9477 9.8342 9.9985 7.1914 7.7847 9.3703 10.1048 9.626 5.1333 5.9994 7.0732 11.7421 10.1221 13.6135 13.1988 3.135 15.4326 13.7006 9.1591 7.7931 7.4271 5.7041 7.1927 0.4134 5.166 15.6418 17.0357 8.2931 9.7931 8.3495 12.8958 2.3145 14.5053 12.7006 14.2006 15.7006 10.2505 10.0443 9.5062 11.201 9.0938 8.5557 11.9453 7.399 6.6546 13.2006 13.7006 6.8609 4.0093 3.265 14.2006 4.9598 2.1083 1.5702 1.1577 0.6197 3.8031 14.7006 13.2006 14.5666 14.5666 15.4326 15.4326 16.2987 16.2987 16.6306 8.2931 8.7931 10.3784 10.1316 10.6639 9.9941 9.2142 11.6889 10.909 8.6059 9.3858 8.4683 7.936 11.4574 12.2373 6.5268 7.4675 6.9887 6.2542 4.4708 3.7529 2.973 2.1956 2.7279 2.0581 1.2782 0.6698 1.4498 0.5323 0 3.1964 3.6752 4.4098 12.8906 16.0106 16.0106 14.0297 16.8356 16.5018 17.2202 8.6031 8 8 8 8 8 8 8 8 5 8 5 8 8 8 8 8 8 8 15 15 17 17 18 18 19 19 29 30 33 35 44 44 45 46 47 48 30 31 31 35 30 43 42 43 6 35 41 42 45 46 47 48 49 49 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1090 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 17 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 11 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07FBD804010000000000000000000000001624000003C58B100000000005801FC00001F0450080001AD1CE1D71737FFBF4C1608A80127F37C0282D82D7138B401D8396EDCB89F6E2AE4F85EB7342A2EC613DEAA379040000A00900004800040400120000900008080000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(1S)-2-[4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]-1-piperidyl]-1-methyl-2-oxo-ethyl] (2S)-2-methyl-3-morpholino-propanoate;2,2,2-trifluoroacetic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-2-methyl-3-(4-morpholinyl)propanoic acid [(2S)-1-[4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)thio]-9-purinyl]ethyl]-1-piperidinyl]-1-oxopropan-2-yl] ester;2,2,2-trifluoroacetic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(2<I>S</I>)-1-[4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]-1-oxopropan-2-yl] (2<I>S</I>)-2-methyl-3-morpholin-4-ylpropanoate;2,2,2-trifluoroacetic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(2S)-1-[4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]-1-oxopropan-2-yl] (2S)-2-methyl-3-morpholin-4-ylpropanoate;2,2,2-trifluoroacetic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(2S)-1-[4-[2-[6-azanyl-8-[(6-bromanyl-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]-1-oxidanylidene-propan-2-yl] (2S)-2-methyl-3-morpholin-4-yl-propanoate;2,2,2-tris(fluoranyl)ethanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-2-methyl-3-morpholino-propionic acid [(1S)-2-[4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)thio]purin-9-yl]ethyl]piperidino]-2-keto-1-methyl-ethyl] ester;2,2,2-trifluoroacetic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C30H38BrN7O6S.C2HF3O2/c1-18(15-36-9-11-41-12-10-36)29(40)44-19(2)28(39)37-6-3-20(4-7-37)5-8-38-27-25(26(32)33-16-34-27)35-30(38)45-24-14-23-22(13-21(24)31)42-17-43-23;3-2(4,5)1(6)7/h13-14,16,18-20H,3-12,15,17H2,1-2H3,(H2,32,33,34);(H,6,7)/t18-,19-;/m0./s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 YKWCMXRHTRMSPO-HLRBRJAUSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 817.17163 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C32H39BrF3N7O8S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 818.7 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(CN1CCOCC1)C(=O)OC(C)C(=O)N2CCC(CC2)CCN3C4=NC=NC(=C4N=C3SC5=C(C=C6C(=C5)OCO6)Br)N.C(=O)(C(F)(F)F)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C[C@@H](CN1CCOCC1)C(=O)O[C@@H](C)C(=O)N2CCC(CC2)CCN3C4=NC=NC(=C4N=C3SC5=C(C=C6C(=C5)OCO6)Br)N.C(=O)(C(F)(F)F)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 210 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 817.17163 52 2 2 0 0 0 0 0 2 -1