68435014 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 93 94 95 8 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 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 1 1 1 1 1 1 1 1 9 -1 18 1 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 18 19 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 26 27 28 28 29 29 30 30 31 31 31 32 32 32 33 33 34 34 34 35 35 35 36 36 36 37 37 38 39 39 40 40 40 41 42 43 43 44 45 45 45 19 25 22 30 21 62 25 29 27 70 28 71 30 37 43 95 18 18 20 31 56 23 59 60 26 36 68 33 81 82 39 85 86 40 41 42 41 44 42 20 21 46 24 47 22 48 23 49 24 50 51 52 27 53 27 28 54 55 29 32 57 58 33 61 35 63 64 65 66 67 34 69 38 72 73 74 75 76 77 78 79 38 39 80 83 84 43 87 88 45 44 89 90 91 92 93 94 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 1 1 1 1 1 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 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 19 1 20 21 46 1 1 20 11 19 24 47 1 1 21 3 22 19 48 2 1 22 2 21 23 49 1 1 23 12 24 22 50 2 1 25 1 4 27 53 1 1 26 13 28 27 54 2 1 27 5 25 26 55 1 1 28 6 29 26 32 2 1 30 2 7 33 61 3 1 33 14 30 34 69 3 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 93 94 95 11.205 9.473 9.473 9.473 11.205 7.6069 9.473 3.3692 0 0.5352 12.937 11.7051 9.473 7.473 8.973 2.5032 3.0032 0.7431 11.205 12.071 10.339 10.339 11.205 12.071 10.339 9.473 10.339 8.6069 8.6069 8.973 13.8031 8.1069 7.973 7.473 14.6691 10.339 8.973 7.973 9.473 2.5032 3.3122 1.6942 3.3692 2.0032 4.2633 11.7419 12.608 10.339 10.339 10.7666 12.2831 12.6816 10.339 8.936 10.339 12.937 7.9963 8.3949 12.325 11.3951 8.663 8.936 13.4045 14.2016 8.6439 7.7969 7.57 8.936 7.353 11.7419 7.2969 6.998 6.998 14.9791 15.206 14.3591 10.649 10.8759 10.029 7.6631 6.853 7.783 9.9479 9.9479 9.283 8.353 1.8926 2.2912 3.9798 3.5813 1.6388 4.0717 4.853 4.4549 3.9062 7.8671 4.8671 6.8671 7.8671 9.8671 9.3671 3.135 3.8368 7.2847 5.6374 6.8671 4.0011 10.8671 4.8671 0.5369 6.3368 7.8756 6.6156 6.8671 6.3671 6.3671 5.3671 4.8671 5.3671 8.3671 9.8671 9.3671 9.3671 8.3671 4.001 6.3671 10.2331 4.001 3.135 6.8671 11.3671 2.269 2.2689 1.403 5.3368 6.9246 6.9246 4.8368 7.8756 6.6156 7.1771 6.0571 6.9871 4.7471 4.4286 4.7844 5.4747 7.7471 10.1771 9.9871 7.4871 8.4747 7.7844 4.001 3.4641 4.5379 6.5571 5.8921 5.8921 10.5431 10.77 9.9231 11.1771 4.001 9.5571 8.8301 3.5335 2.7364 6.3301 7.1771 7.404 10.8301 11.6771 11.904 1.732 4.8671 5.4041 1.0044 1.8015 0 0.5369 5.4444 4.7542 4.7291 5.4194 8.3772 6.0259 6.424 7.2052 3.5268 8 8 8 8 5 6 6 5 6 5 6 5 6 3 3 8 16 16 17 17 19 20 21 22 23 25 26 27 28 30 33 42 41 42 41 44 1 11 3 2 12 1 13 5 6 2 14 44 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 843 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 9 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 00000371F07BFC00000000000000000000000000000160000000344080000000000000018000001E00140800000C7CF183072FB817DC5600A1003267670080882D3132A021488018300A93580200C9003740000F90829F0023F0700F0C0000000000000000008000140800A000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R,3R,4R,5R)-2-[(1S,2S,3R,4S,6R)-4-amino-3-[[3-amino-6-(aminomethyl)-3,4-dihydro-2H-pyran-2-yl]oxy]-6-(ethylamino)-2-hydroxy-cyclohexoxy]-5-methyl-4-(methylamino)tetrahydropyran-3,5-diol;2-(2-methyl-5-nitro-imidazol-1-yl)ethanol IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R,3R,4R,5R)-2-[(1S,2S,3R,4S,6R)-4-amino-3-[[3-amino-6-(aminomethyl)-3,4-dihydro-2H-pyran-2-yl]oxy]-6-(ethylamino)-2-hydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol;2-(2-methyl-5-nitro-1-imidazolyl)ethanol IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2<I>R</I>,3<I>R</I>,4<I>R</I>,5<I>R</I>)-2-[(1<I>S</I>,2<I>S</I>,3<I>R</I>,4<I>S</I>,6<I>R</I>)-4-amino-3-[[3-amino-6-(aminomethyl)-3,4-dihydro-2<I>H</I>-pyran-2-yl]oxy]-6-(ethylamino)-2-hydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol;2-(2-methyl-5-nitroimidazol-1-yl)ethanol IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R,3R,4R,5R)-2-[(1S,2S,3R,4S,6R)-4-amino-3-[[3-amino-6-(aminomethyl)-3,4-dihydro-2H-pyran-2-yl]oxy]-6-(ethylamino)-2-hydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol;2-(2-methyl-5-nitroimidazol-1-yl)ethanol IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R,3R,4R,5R)-2-[(1S,2S,3R,4S,6R)-3-[[6-(aminomethyl)-3-azanyl-3,4-dihydro-2H-pyran-2-yl]oxy]-4-azanyl-6-(ethylamino)-2-oxidanyl-cyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol;2-(2-methyl-5-nitro-imidazol-1-yl)ethanol IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R,3R,4R,5R)-2-[(1S,2S,3R,4S,6R)-4-amino-3-[[3-amino-6-(aminomethyl)-3,4-dihydro-2H-pyran-2-yl]oxy]-6-(ethylamino)-2-hydroxy-cyclohexoxy]-5-methyl-4-(methylamino)tetrahydropyran-3,5-diol;2-(2-methyl-5-nitro-imidazol-1-yl)ethanol InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C21H41N5O7.C6H9N3O3/c1-4-26-13-7-12(24)16(32-19-11(23)6-5-10(8-22)31-19)14(27)17(13)33-20-15(28)18(25-3)21(2,29)9-30-20;1-5-7-4-6(9(11)12)8(5)2-3-10/h5,11-20,25-29H,4,6-9,22-24H2,1-3H3;4,10H,2-3H2,1H3/t11?,12-,13+,14-,15+,16+,17-,18+,19?,20+,21-;/m0./s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 PJJKMXYRHGOTQK-YOCZUHLISA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 646.36498982 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C27H50N8O10 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 646.7 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCNC1CC(C(C(C1OC2C(C(C(CO2)(C)O)NC)O)O)OC3C(CC=C(O3)CN)N)N.CC1=NC=C(N1CCO)[N+](=O)[O-] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCN[C@@H]1C[C@@H]([C@H]([C@@H]([C@H]1O[C@@H]2[C@@H]([C@H]([C@@](CO2)(C)O)NC)O)O)OC3C(CC=C(O3)CN)N)N.CC1=NC=C(N1CCO)[N+](=O)[O-] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 284 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 646.36498982 45 11 9 2 0 0 0 0 2 -1