70674191 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 35 16 9 9 9 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 2 2 3 4 5 6 7 7 8 9 9 10 10 11 11 12 13 13 13 14 14 14 15 15 16 16 17 17 18 18 18 19 19 19 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 25 25 26 26 27 28 28 29 31 31 31 32 34 35 36 36 37 37 38 38 39 40 40 40 41 42 42 44 44 45 39 30 36 45 45 45 27 28 34 34 41 44 43 44 46 77 46 24 25 27 26 29 30 30 32 29 35 33 35 33 66 67 37 72 73 21 22 23 47 24 48 49 25 50 51 26 52 53 54 55 56 57 58 59 28 31 60 32 61 62 63 33 37 64 38 39 40 65 41 68 42 69 70 71 43 43 74 75 76 46 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 2 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 2 1 1 1 2 1 1 2 1 1 1 1 1 1 2 1 1 1 1 28 7 31 27 60 2 1 37 19 40 34 65 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 8.9319 9.9319 1.366 0 0.366 10.2123 8.8766 7.2302 12.9037 12.099 2.5981 1.732 8.9231 8.3483 8.3483 6.536 5.67 6.536 7.8516 8.3018 9.2803 7.6339 7.9911 9.5909 7.9446 8.659 9.2338 8.5659 7.4021 8.9319 7.5874 7.4021 6.536 8.2087 5.67 10.4319 8.5194 11.4319 9.9319 9.4979 11.9319 10.4319 11.4319 13.0068 0.866 1.732 7.6951 9.8941 9.3008 7.2514 7.087 7.6086 7.4442 9.9735 10.1379 7.3308 7.924 9.0415 9.2059 9.1726 7.7153 6.9807 7.4596 5.1331 7.9127 5.9991 7.073 11.7419 9.37 10.1046 9.6258 8.0442 7.2449 10.1219 13.6133 13.1985 3.135 12.757 11.0249 6.0892 6.4553 7.8213 4.517 3.0284 2.4904 12.9662 14.36 6.9552 8.4552 5.6738 10.2202 11.8296 10.0249 11.5249 13.0249 0.5893 7.5748 7.3686 6.8305 8.5254 6.4181 5.88 9.2696 4.7233 3.979 10.5249 11.0249 4.1852 11.5249 12.0249 2.2841 10.5249 11.8909 1.3336 11.8909 12.757 1.1274 12.757 13.623 13.623 13.9549 6.9552 7.4552 7.7027 7.456 7.9883 7.3184 6.5385 9.0133 8.2333 5.9302 6.7101 5.7927 5.2604 8.7818 9.5617 3.8511 4.7919 4.313 3.5785 10.2149 1.4615 13.3349 13.3349 11.354 0.5207 0.9996 1.7341 0 0.7172 14.1599 13.8262 14.5445 7.2652 8 8 8 8 8 8 8 8 5 8 8 8 8 6 8 8 8 8 14 14 15 15 16 16 17 17 28 29 32 36 36 37 38 39 41 42 29 30 30 32 29 35 33 35 7 32 33 38 39 19 41 42 43 43 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 954 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 16 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 9 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BB9804010000000000000000000000001624000003C588000000000005801FC00001F0450080001AD3CE1D71737FFBF4C1608A80127F37C0282D82D7138B401D8B9EEDCB89F6E22E4F85EB7342A2CD613DEAA379040000A00900004800040400120000900008080000000000000 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-aminopropanoate;2,2,2-trifluoroacetic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-2-aminopropanoic 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-aminopropanoate;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-aminopropanoate;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-azanylpropanoate;2,2,2-tris(fluoranyl)ethanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-2-aminopropionic 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/C25H30BrN7O5S.C2HF3O2/c1-13(27)24(35)38-14(2)23(34)32-6-3-15(4-7-32)5-8-33-22-20(21(28)29-11-30-22)31-25(33)39-19-10-18-17(9-16(19)26)36-12-37-18;3-2(4,5)1(6)7/h9-11,13-15H,3-8,12,27H2,1-2H3,(H2,28,29,30);(H,6,7)/t13-,14-;/m0./s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 YIJAGGFYJHROPZ-IODNYQNNSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 733.11411 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C27H31BrF3N7O7S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 734.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C(=O)OC(C)C(=O)N1CCC(CC1)CCN2C3=NC=NC(=C3N=C2SC4=C(C=C5C(=C4)OCO5)Br)N)N.C(=O)(C(F)(F)F)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C[C@@H](C(=O)O[C@@H](C)C(=O)N1CCC(CC1)CCN2C3=NC=NC(=C3N=C2SC4=C(C=C5C(=C4)OCO5)Br)N)N.C(=O)(C(F)(F)F)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 223 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 733.11411 46 2 2 0 0 0 0 0 2 -1