70675363 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 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 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 6 7 8 9 9 10 10 11 11 12 13 13 13 14 14 14 15 15 15 16 16 17 17 18 18 19 19 19 20 20 20 20 21 21 21 22 22 22 23 23 24 24 25 25 25 26 26 27 28 28 29 29 29 29 30 30 31 31 32 35 35 35 36 38 39 39 40 40 41 42 43 43 45 45 46 41 34 39 46 46 46 28 33 27 33 42 45 44 45 47 78 47 23 24 27 26 32 34 30 31 67 34 36 32 38 37 38 37 72 73 21 22 25 48 23 49 50 24 51 52 53 54 55 56 26 57 58 59 60 28 35 61 30 31 33 62 63 64 65 66 36 68 69 70 37 71 40 41 42 74 43 44 44 75 76 77 47 1 1 1 1 1 1 1 1 2 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 1 1 2 1 1 2 2 1 1 1 2 1 1 1 1 28 6 35 27 61 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 8.932 9.932 0.366 0 1.366 8.8766 10.2123 7.2303 12.9038 12.0991 2.5981 1.732 8.9232 8.3484 8.9588 8.3484 6.5361 5.6701 6.5361 8.3018 9.2804 7.634 9.591 7.9447 7.9912 8.659 9.2338 8.566 8.5195 9.4113 8.067 7.4021 8.2088 8.932 7.5875 7.4021 6.5361 5.6701 10.432 11.432 9.932 11.932 10.432 11.432 13.0068 0.866 1.732 7.6952 9.8942 9.3009 7.2514 7.0871 9.9736 10.1379 7.3308 7.9241 7.6086 7.4443 9.0416 9.206 9.1727 7.9013 9.9642 9.6918 7.5141 7.7865 9.1514 7.7153 6.9808 7.4596 5.1332 5.9992 7.073 11.742 10.122 13.6133 13.1986 3.135 13.3569 11.6248 8.1212 6.7552 6.3892 3.6284 5.117 3.0903 13.5661 14.9599 7.2552 8.7552 6.2737 10.8201 0.5893 12.4296 10.6248 12.1248 13.6248 8.1748 7.9686 7.4305 7.018 6.4799 9.1253 9.8696 5.3232 4.5789 1.9336 1.4811 1.0418 11.1248 2.8841 11.6248 4.7851 12.1248 12.6248 11.1248 12.4909 12.4909 13.3569 13.3569 14.2229 14.2229 14.5548 7.2552 7.7552 8.3026 8.0559 8.5882 7.9184 7.1384 6.5301 7.31 6.3926 5.8603 9.6132 8.8333 9.3817 10.1616 4.4511 1.9811 1.2006 2.034 1.3223 0.4889 0 5.3918 4.913 4.1784 10.8148 13.9348 13.9348 11.9539 14.7599 14.4261 15.1444 7.5652 8 8 8 8 8 8 8 8 5 8 8 8 8 8 8 8 8 14 14 16 16 17 17 18 18 28 32 36 39 39 40 41 42 43 32 34 34 36 32 38 37 38 6 36 37 40 41 42 43 44 44 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 996 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 00000371E07BB9804010000000000000000000005801624000003C588000000000005801FC00001F0450080001AD1CE1D71737FFBFCC1608A80127F37C0282D82D7138B401D8B96EDCB89F6E2AE4F85EB7342A2ED613DEAA379040000A00900004800040400120000900008080000000000000 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] azetidine-3-carboxylate;2,2,2-trifluoroacetic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-azetidinecarboxylic 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] azetidine-3-carboxylate;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] azetidine-3-carboxylate;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] azetidine-3-carboxylate;2,2,2-tris(fluoranyl)ethanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 azetidine-3-carboxylic 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/C26H30BrN7O5S.C2HF3O2/c1-14(39-25(36)16-10-29-11-16)24(35)33-5-2-15(3-6-33)4-7-34-23-21(22(28)30-12-31-23)32-26(34)40-20-9-19-18(8-17(20)27)37-13-38-19;3-2(4,5)1(6)7/h8-9,12,14-16,29H,2-7,10-11,13H2,1H3,(H2,28,30,31);(H,6,7)/t14-;/m0./s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 BXVSOVNNHBTJSR-UQKRIMTDSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 745.11411 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C28H31BrF3N7O7S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 746.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C(=O)N1CCC(CC1)CCN2C3=NC=NC(=C3N=C2SC4=C(C=C5C(=C4)OCO5)Br)N)OC(=O)C6CNC6.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)N1CCC(CC1)CCN2C3=NC=NC(=C3N=C2SC4=C(C=C5C(=C4)OCO5)Br)N)OC(=O)C6CNC6.C(=O)(C(F)(F)F)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 209 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 745.11411 47 1 1 0 0 0 0 0 2 -1