70675361 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 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 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 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 35 35 36 37 37 38 38 39 39 39 40 40 40 41 41 42 43 44 44 46 46 46 47 47 47 48 48 49 42 30 38 49 49 49 27 28 34 34 43 48 45 48 50 89 50 24 25 27 26 29 30 30 32 29 36 33 36 37 39 40 33 73 74 21 22 23 51 24 52 53 25 54 55 26 56 57 58 59 60 61 62 63 28 31 64 32 65 66 67 33 35 37 68 69 70 71 72 41 42 46 75 76 47 77 78 43 79 44 45 45 80 81 82 83 84 85 86 87 88 50 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 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 28 7 31 27 64 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 87 88 89 8.932 9.932 1.366 0 0.366 10.2124 8.8767 7.2304 12.9039 12.0991 2.5981 1.732 8.9232 8.3484 8.3484 6.5362 5.6702 8.1624 6.5362 8.3019 9.2804 7.6341 7.9912 9.5911 7.9447 8.6591 9.2339 8.5661 7.4022 8.932 7.5876 7.4022 6.5362 8.2089 8.5195 5.6702 7.8517 10.432 7.4945 9.1409 11.432 9.932 11.932 10.432 11.432 7.8052 9.4515 13.0069 0.866 1.732 7.6952 9.8942 9.301 7.2515 7.0872 7.6087 7.4443 9.9736 10.138 7.3309 7.9242 9.0416 9.206 9.1727 7.7154 6.9809 7.4597 8.9021 9.0665 5.1332 7.4691 7.3048 5.9992 7.0731 7.112 6.9476 9.7547 9.1614 11.742 10.122 7.2158 7.9978 8.3945 8.8622 9.6441 10.0408 13.6134 13.1987 3.135 15.4023 13.6702 7.4119 7.7779 9.144 7.1624 5.6738 5.1357 15.6115 17.0053 8.2779 9.7779 8.3191 12.8655 14.475 12.6702 14.1702 2.2841 15.6702 10.2202 10.014 9.4759 11.1707 9.0634 8.5254 11.915 7.3686 6.6243 13.1702 13.6702 6.8305 14.1702 14.6702 4.9295 3.979 13.1702 3.2347 14.5363 1.5398 2.0779 14.5363 15.4023 15.4023 16.2683 16.2683 0.5893 1.1274 16.6002 8.2779 8.7779 10.348 10.1013 10.6336 9.9638 9.1838 11.6586 10.8787 8.5755 9.3554 8.438 7.9057 11.4271 12.207 6.4964 7.4372 6.9584 6.2238 3.4911 4.271 12.8602 3.7226 2.9426 15.9802 15.9802 2.0278 1.2478 2.1653 2.6976 13.9993 16.8053 0.3967 0 0.7819 0.9348 0.5381 1.32 16.4715 17.1898 8.5879 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 38 38 41 42 43 44 29 30 30 32 29 36 33 36 7 32 33 41 42 43 44 45 45 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1010 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 13 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07BB9804010000000000000000000000001624000003C588000000000005801FC00001F0450080001AD1CE1D71737FFBF4C1608A80127F37C0282D82D7138B401D8396EDCB89F6E2AE4F85EB7342A2EC613DEAA379040000A00900004800040400120000900008080000000000000 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] 3-(diethylamino)propanoate;2,2,2-trifluoroacetic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-(diethylamino)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] 3-(diethylamino)propanoate;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] 3-(diethylamino)propanoate;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] 3-(diethylamino)propanoate;2,2,2-tris(fluoranyl)ethanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-(diethylamino)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/C29H38BrN7O5S.C2HF3O2/c1-4-35(5-2)10-9-24(38)42-18(3)28(39)36-11-6-19(7-12-36)8-13-37-27-25(26(31)32-16-33-27)34-29(37)43-23-15-22-21(14-20(23)30)40-17-41-22;3-2(4,5)1(6)7/h14-16,18-19H,4-13,17H2,1-3H3,(H2,31,32,33);(H,6,7)/t18-;/m0./s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 ZMXNHBHXMALYEF-FERBBOLQSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 789.17671 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C31H39BrF3N7O7S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 790.7 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCN(CC)CCC(=O)OC(C)C(=O)N1CCC(CC1)CCN2C3=NC=NC(=C3N=C2SC4=C(C=C5C(=C4)OCO5)Br)N.C(=O)(C(F)(F)F)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCN(CC)CCC(=O)O[C@@H](C)C(=O)N1CCC(CC1)CCN2C3=NC=NC(=C3N=C2SC4=C(C=C5C(=C4)OCO5)Br)N.C(=O)(C(F)(F)F)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 201 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 789.17671 50 1 1 0 0 0 0 0 2 -1