70674537 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 92 35 16 8 8 8 8 8 8 8 8 8 7 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 1 1 2 2 3 4 4 5 6 6 7 7 8 8 9 9 10 11 12 12 12 13 13 13 14 14 15 15 16 16 17 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 33 35 35 36 36 36 37 38 38 38 39 39 40 40 40 41 41 42 43 43 44 45 45 47 47 48 48 48 49 49 42 30 39 27 28 33 33 44 47 46 47 50 91 51 92 50 51 24 25 27 26 29 30 30 32 29 37 34 37 35 77 78 34 79 80 43 85 86 21 22 23 52 24 53 54 25 55 56 26 57 58 59 60 61 62 63 64 28 31 65 32 66 67 68 34 35 36 69 38 70 71 72 40 73 74 41 42 43 75 76 44 81 45 82 83 46 46 84 87 88 49 50 89 51 90 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 2 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 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 2 1 1 1 2 1 1 1 1 28 4 31 27 65 2 1 35 17 36 33 69 2 1 48 50 89 49 90 51 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 90 91 92 11.2011 12.2011 12.4814 11.1457 9.4994 15.1729 14.3681 4.8671 0.5369 4.001 1.403 11.1923 10.6175 10.6175 8.8052 7.9392 10.1207 8.8052 14.3454 10.5709 9.9031 11.5494 10.2603 10.2138 11.8601 10.9281 11.5029 10.8351 9.6712 11.2011 9.8566 9.6712 10.4779 8.8052 10.7886 11.7671 7.9392 12.0777 12.7011 13.0562 13.7011 12.2011 13.3669 14.2011 12.7011 13.7011 15.2759 3.135 2.269 4.001 1.403 9.9643 9.5205 9.3562 12.1633 11.57 9.8777 9.7134 9.5999 10.1932 12.2427 12.407 11.3107 11.475 11.4417 9.9844 9.2499 9.7287 10.1819 12.3809 11.7876 7.4022 11.4639 12.0572 13.67 13.0768 10.3133 9.514 8.2683 9.3421 14.0111 12.7531 13.3463 12.3911 14.538 14.7595 15.8824 15.4677 3.135 2.269 5.404 0 14.5324 12.8003 6.2924 4.8038 4.2658 14.7416 16.1354 7.9099 8.4099 9.4099 6.9099 7.4492 11.9956 13.605 11.8003 13.3003 2.3647 14.8003 0.5893 9.3502 8.6059 9.144 10.3007 7.6554 8.1935 11.045 6.4987 5.7544 12.3003 12.8003 5.9606 13.3003 4.0595 13.8003 3.109 2.9028 12.3003 1.9523 13.6663 1.7461 13.6663 14.5324 0.7955 14.5324 15.3984 15.3984 15.7303 7.9099 8.4099 8.4099 7.9099 9.4781 9.0938 8.3139 9.2314 9.7637 10.7887 10.0087 7.568 7.0357 7.7056 8.4855 10.5571 11.3371 5.6265 6.5672 6.0884 5.3539 3.2369 2.9902 3.5225 11.9903 1.8649 1.3326 1.8334 2.3657 1.7754 2.4926 15.1103 15.1103 13.1294 0.7082 0.1759 15.9353 0 1.0508 15.6015 16.3199 7.2899 9.0299 8.2199 8.0999 8 8 8 8 8 8 8 8 5 8 8 6 8 8 8 8 8 8 13 13 14 14 15 15 16 16 28 29 32 35 39 39 41 42 44 45 29 30 30 32 29 37 34 37 4 32 34 17 41 42 44 45 46 46 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1050 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 5 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 15 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07FFC004010000000000000000000000001624000003C588000000000005801FC00001E0450080001AD3CE1D70737FFBF4C1608A80127F37C0282D82D7138B409D8B9EEDCF89F6E32E4F85EB7342A2CD613DEBBB79848000A00900004800040400120000900008080000000000000 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)-2,6-diaminohexanoate;fumaric acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (E)-2-butenedioic acid;(2S)-2,6-diaminohexanoic 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 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>)-2,6-diaminohexanoate;(<I>E</I>)-but-2-enedioic 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)-2,6-diaminohexanoate;(E)-but-2-enedioic 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)-2,6-bis(azanyl)hexanoate;(E)-but-2-enedioic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-2,6-diaminohexanoic 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;fumaric acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C28H37BrN8O5S.C4H4O4/c1-16(42-27(39)19(31)4-2-3-8-30)26(38)36-9-5-17(6-10-36)7-11-37-25-23(24(32)33-14-34-25)35-28(37)43-22-13-21-20(12-18(22)29)40-15-41-21;5-3(6)1-2-4(7)8/h12-14,16-17,19H,2-11,15,30-31H2,1H3,(H2,32,33,34);1-2H,(H,5,6)(H,7,8)/b;2-1+/t16-,19-;/m0./s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 WIRQHRUFBOKGHG-GNNMGMETSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 792.19006 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C32H41BrN8O9S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 793.7 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)C(CCCCN)N.C(=CC(=O)O)C(=O)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)[C@H](CCCCN)N.C(=C/C(=O)O)\C(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 287 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 792.19006 51 2 2 0 1 1 0 0 2 -1