3040278 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 16 8 8 8 8 8 8 8 8 8 8 8 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 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 8 9 10 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 21 21 22 22 23 23 24 24 25 25 25 26 27 27 28 28 29 29 30 30 30 31 31 32 32 32 33 33 33 34 34 35 36 36 37 37 37 9 10 11 12 18 24 19 29 24 28 20 55 26 61 27 62 29 34 77 78 21 50 51 22 52 53 25 33 59 31 69 70 36 37 73 20 21 38 20 22 39 40 23 41 23 42 43 44 26 45 26 27 46 47 28 30 48 49 31 54 56 57 58 32 60 35 63 64 65 66 67 35 36 68 71 72 74 75 76 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 1 1 1 1 2 1 1 1 1 1 1 1 18 2 20 21 38 3 1 19 3 20 22 39 3 1 20 5 18 19 40 3 1 21 13 18 23 41 3 1 22 14 19 23 42 3 1 24 2 4 26 45 3 1 25 15 26 27 46 3 1 26 6 24 25 47 3 1 27 7 25 28 30 3 1 29 3 8 31 54 3 1 31 16 29 32 60 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 10.024 4.352 2.62 2.62 2.62 4.352 0.754 2.62 10.89 9.158 9.524 10.524 6.0841 4.8521 2.62 0.62 2.12 4.352 3.486 3.486 5.2181 4.352 5.2181 3.486 2.62 3.486 1.754 1.754 2.1201 1.254 1.12 0.62 3.486 2.12 1.1201 2.62 2.62 4.889 3.486 2.9491 5.755 3.9137 5.4301 5.8287 3.486 3.1569 4.023 1.1434 1.5419 6.621 6.0841 5.472 4.5421 1.8101 2.0831 1.7909 0.944 0.717 2.0831 0.5 4.889 0.444 0.1451 0.1451 3.796 4.023 3.176 0.8101 0 0.93 3.095 3.095 1.5 2.0831 2.93 3.1569 11.427 8.621 6.385 8.7331 5.7331 8.7331 7.7331 10.7331 10.2331 4.001 6.885 5.885 7.251 5.519 7.7331 4.8671 11.7331 5.7331 1.403 7.7331 6.2331 7.2331 7.2331 5.7331 6.2331 9.2331 10.7331 10.2331 10.2331 9.2331 4.867 11.0991 4.867 4.001 12.2331 3.135 3.135 2.269 0.5369 8.0431 5.6131 6.9231 6.9231 5.2947 5.6505 6.3408 8.6131 11.0431 9.9231 9.3408 8.6505 7.4231 8.3531 4.8671 4.3301 5.4039 7.4231 11.4091 11.636 10.7891 12.0431 4.867 10.4231 9.6962 4.3995 3.6024 11.6962 12.5431 12.77 2.598 5.7331 6.2701 1.8705 2.6675 1.403 0.2269 0 0.8469 6.575 6.195 3 3 3 3 3 3 3 3 3 3 3 18 19 20 21 22 24 25 26 27 29 31 2 3 5 13 14 2 15 6 7 3 16 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 739 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 16 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 10 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07BBC00400000000000000000000000000000000000344080000000000000000000001E00100800000C7CF18007020802C0068080002042003080080020200000088008000813100200C1002740000790001F0003F0700D0C0000000000000000008000140800A000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[4,6-diamino-3-[[3-amino-6-(methylaminomethyl)-3,4-dihydro-2H-pyran-2-yl]oxy]-2-hydroxy-cyclohexoxy]-5-methyl-4-(methylamino)tetrahydropyran-3,5-diol;sulfuric acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[4,6-diamino-3-[[3-amino-6-(methylaminomethyl)-3,4-dihydro-2H-pyran-2-yl]oxy]-2-hydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol;sulfuric acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[4,6-diamino-3-[[3-amino-6-(methylaminomethyl)-3,4-dihydro-2<I>H</I>-pyran-2-yl]oxy]-2-hydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol;sulfuric acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[4,6-diamino-3-[[3-amino-6-(methylaminomethyl)-3,4-dihydro-2H-pyran-2-yl]oxy]-2-hydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol;sulfuric acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[4,6-bis(azanyl)-3-[[3-azanyl-6-(methylaminomethyl)-3,4-dihydro-2H-pyran-2-yl]oxy]-2-oxidanyl-cyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol;sulfuric acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[4,6-diamino-3-[[3-amino-6-(methylaminomethyl)-3,4-dihydro-2H-pyran-2-yl]oxy]-2-hydroxy-cyclohexoxy]-5-methyl-4-(methylamino)tetrahydropyran-3,5-diol;sulfuric acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C20H39N5O7.H2O4S/c1-20(28)8-29-19(14(27)17(20)25-3)32-16-12(23)6-11(22)15(13(16)26)31-18-10(21)5-4-9(30-18)7-24-2;1-5(2,3)4/h4,10-19,24-28H,5-8,21-23H2,1-3H3;(H2,1,2,3,4) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 MLNKOZMHSGQJSH-UHFFFAOYSA-N Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 559.25232831 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C20H41N5O11S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 559.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1(COC(C(C1NC)O)OC2C(CC(C(C2O)OC3C(CC=C(O3)CNC)N)N)N)O.OS(=O)(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1(COC(C(C1NC)O)OC2C(CC(C(C2O)OC3C(CC=C(O3)CNC)N)N)N)O.OS(=O)(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 283 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 559.25232831 37 11 0 11 0 0 0 0 2 -1