70674647 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 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 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 41 41 43 43 43 44 44 44 45 45 46 39 30 36 46 46 46 27 28 34 34 40 45 42 45 47 80 47 24 25 27 26 29 30 30 32 29 35 33 35 33 68 69 37 43 44 21 22 23 48 24 49 50 25 51 52 26 53 54 55 56 57 58 59 60 28 31 61 32 62 63 64 33 37 65 38 39 66 67 40 70 41 42 42 71 72 73 74 75 76 77 78 79 47 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 2 1 1 1 1 1 1 1 1 1 1 28 7 31 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 79 80 8.9319 9.9319 0.366 0 1.366 10.2123 8.8766 7.2303 12.9037 12.099 2.5981 1.732 8.9231 8.3483 8.3483 6.5361 5.67 6.5361 7.8516 8.3018 9.2803 7.634 7.9911 9.591 7.9446 8.659 9.2338 8.566 7.4021 8.9319 7.5874 7.4021 6.5361 8.2088 5.67 10.4319 8.5194 11.4319 9.9319 11.9319 10.4319 11.4319 8.1622 6.8731 13.0068 0.866 1.732 7.6951 9.8941 9.3009 7.2514 7.087 7.6086 7.4442 9.9735 10.1379 7.3308 7.9241 9.0415 9.2059 9.1726 7.7153 6.9808 7.4596 5.1331 8.902 9.0664 5.9991 7.073 11.7419 10.1219 7.5729 8.3549 8.7516 7.0009 6.2664 6.7452 13.6133 13.1986 3.135 13.7075 11.9754 8.2965 6.9305 6.5645 5.4676 3.979 3.4409 13.9167 15.3105 7.4305 8.9305 6.6243 11.1707 12.7802 10.9754 12.4754 13.9754 1.5398 8.5254 8.3191 7.781 9.4759 7.3686 6.8305 10.2202 5.6738 4.9295 11.4754 11.9754 5.1357 12.4754 12.9754 3.2347 11.4754 12.8414 2.2841 12.8414 13.7075 13.7075 14.5735 14.5735 0.5893 1.7461 14.9054 7.4305 7.9305 8.6532 8.4065 8.9388 8.269 7.489 9.9638 9.1838 6.8807 7.6606 6.7432 6.2109 9.7323 10.5122 4.8016 5.7424 5.2636 4.529 11.1654 1.7962 2.5762 14.2854 14.2854 12.3045 15.1104 0.3967 0 0.7819 2.3527 1.8739 1.1394 14.7767 15.495 7.7405 8 8 8 8 8 8 8 8 5 8 8 8 8 8 8 8 8 14 14 15 15 16 16 17 17 28 29 32 36 36 38 39 40 41 29 30 30 32 29 35 33 35 7 32 33 38 39 40 41 42 42 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 968 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 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 10 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07BB9804010000000000000000000000001624000003C588000000000005801FC00001F0450080001AD1CE1D71737FFBF4C1608A80127F37C0282D82D7138B401D839EEDCB89F6E22E4F87EB7342A2CC613DEAA379040000A00900004800040400120000900008080000000000000 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] 2-(dimethylamino)acetate;2,2,2-trifluoroacetic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(dimethylamino)acetic 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-(dimethylamino)acetate;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] 2-(dimethylamino)acetate;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] 2-(dimethylamino)ethanoate;2,2,2-tris(fluoranyl)ethanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(dimethylamino)acetic 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/C26H32BrN7O5S.C2HF3O2/c1-15(39-21(35)12-32(2)3)25(36)33-7-4-16(5-8-33)6-9-34-24-22(23(28)29-13-30-24)31-26(34)40-20-11-19-18(10-17(20)27)37-14-38-19;3-2(4,5)1(6)7/h10-11,13,15-16H,4-9,12,14H2,1-3H3,(H2,28,29,30);(H,6,7)/t15-;/m0./s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 KNXGKQYPLDVVAB-RSAXXLAASA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 747.12976 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C28H33BrF3N7O7S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 748.6 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)CN(C)C.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)CN(C)C.C(=O)(C(F)(F)F)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 201 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 747.12976 47 1 1 0 0 0 0 0 2 -1