69807997 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 8 8 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 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 1 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 24 25 26 26 27 27 28 28 29 29 29 30 30 30 31 31 32 32 32 33 33 33 34 34 34 35 35 36 37 37 38 39 40 40 41 41 42 42 43 43 17 23 20 28 19 60 23 27 25 68 26 69 28 35 38 39 18 29 54 21 57 58 24 34 66 31 79 80 37 83 84 38 87 88 39 89 90 18 19 44 22 45 20 46 21 47 22 48 49 50 25 51 25 26 52 53 27 30 55 56 31 59 33 61 62 63 64 65 32 67 36 70 71 72 73 74 75 76 77 36 37 78 81 82 40 41 42 85 43 86 91 92 93 94 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 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 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 2 1 2 1 1 1 1 1 17 1 18 19 44 1 1 18 10 17 22 45 1 1 19 3 20 17 46 2 1 20 2 19 21 47 1 1 21 11 22 20 48 2 1 23 1 4 25 51 1 1 24 12 26 25 52 2 1 25 5 23 24 53 1 1 26 6 27 24 30 2 1 28 2 7 31 59 3 1 31 13 28 32 67 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 10.024 8.292 8.292 8.292 10.024 6.4259 8.292 1.403 9.4155 11.756 10.5241 8.292 6.292 7.792 0.5369 8.5494 10.024 10.89 9.158 9.158 10.024 10.89 9.158 8.292 9.158 7.4259 7.4259 7.792 12.6221 6.9259 6.792 6.292 13.4881 9.158 7.792 6.792 8.292 1.403 9.4155 2.269 10.2815 3.135 11.1475 10.5609 11.427 9.158 9.158 9.5856 11.1021 11.5006 9.158 7.755 9.158 11.756 6.8153 7.2139 11.144 10.2141 7.482 7.755 12.2235 13.0206 7.4629 6.6159 6.389 7.755 6.172 10.5609 6.1159 5.817 5.817 13.7981 14.025 13.1781 9.468 9.6949 8.848 6.4821 5.672 6.602 8.7669 8.7669 8.102 7.172 2.269 10.2815 0 0.5369 8.0125 8.5494 3.135 3.672 11.1475 11.6845 7.8671 4.8671 6.8671 7.8671 9.8671 9.3671 3.135 6.952 13.904 6.8671 4.0011 10.8671 4.8671 0.5369 8.452 15.404 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 7.952 14.904 8.452 15.404 7.952 14.904 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 9.072 16.024 8.142 9.072 15.094 16.024 7.332 8.262 14.284 15.214 5 6 6 5 6 5 6 5 6 3 3 17 18 19 20 21 23 24 25 26 28 31 1 10 3 2 11 1 12 5 6 2 13 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 731 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 14 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 10 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 10 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371F07BBC00000000000000000000000000000000000000344080000000000000000000001E00100800000C7CF18007020802C0060088002152100080080020200008088008004813100200C1002740000790009F0083F0700F0C0000000000000000008000140800A000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 (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;prop-2-enamide IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (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-propenamide IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 (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;prop-2-enamide IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 (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;prop-2-enamide IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 (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;prop-2-enamide IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 acrylamide;(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 InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C21H41N5O7.2C3H5NO/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;2*1-2-3(4)5/h5,11-20,25-29H,4,6-9,22-24H2,1-3H3;2*2H,1H2,(H2,4,5)/t11?,12-,13+,14-,15+,16+,17-,18+,19?,20+,21-;;/m0../s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 OEUARBKAMJNYMS-CGJDEBFWSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 617.37482623 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C27H51N7O9 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 617.7 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCNC1CC(C(C(C1OC2C(C(C(CO2)(C)O)NC)O)O)OC3C(CC=C(O3)CN)N)N.C=CC(=O)N.C=CC(=O)N SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 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.C=CC(=O)N.C=CC(=O)N Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 286 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 617.37482623 43 11 9 2 0 0 0 0 3 -1