24721103 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 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 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 9 10 11 12 18 24 19 29 24 28 20 54 26 60 27 61 29 34 74 75 21 49 50 22 51 52 25 33 58 31 68 69 36 72 73 20 21 37 20 22 38 39 23 40 23 41 42 43 26 44 26 27 45 46 28 30 47 48 31 53 55 56 57 32 59 35 62 63 64 65 66 35 36 67 70 71 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 18 2 20 21 37 1 1 19 3 22 20 38 2 1 20 5 19 18 39 2 1 21 13 23 18 40 2 1 22 14 19 23 41 1 1 24 2 26 4 44 2 1 25 15 26 27 45 1 1 26 6 24 25 46 1 1 27 7 25 28 30 1 1 29 3 8 31 53 3 1 31 16 29 32 59 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 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 4.889 3.486 2.9491 5.755 3.9137 5.4301 5.8287 3.486 2.0831 3.486 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 2.43 1.5 11.427 8.621 5.952 7.8671 4.8671 7.8671 6.8671 9.8671 9.3671 3.135 6.452 5.452 6.818 5.086 6.8671 4.0011 10.8671 4.8671 0.5369 6.8671 5.3671 6.3671 6.3671 4.8671 5.3671 8.3671 9.8671 9.3671 9.3671 8.3671 4.001 10.2331 4.001 3.135 11.3671 2.269 2.2689 1.403 7.1771 4.7471 6.0571 6.0571 4.4286 4.7844 5.4747 7.7471 10.1771 9.9871 8.4747 7.7844 6.5571 7.4871 4.001 3.4641 4.5379 6.5571 10.5431 10.77 9.9231 11.1771 4.001 9.5571 8.8301 3.5335 2.7364 10.8301 11.6771 11.904 1.732 4.8671 5.4041 1.0044 1.8015 0 0.5369 6.142 5.762 6 6 6 5 5 6 5 5 5 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 2021.10.14 724 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 6 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 (2S,3R,4S,5S)-2-[(1R,2S,3S,4R,6S)-4,6-diamino-3-[[3-amino-6-(aminomethyl)-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 (2S,3R,4S,5S)-2-[(1R,2S,3S,4R,6S)-4,6-diamino-3-[[3-amino-6-(aminomethyl)-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<I>S</I>,3<I>R</I>,4<I>S</I>,5<I>S</I>)-2-[(1<I>R</I>,2<I>S</I>,3<I>S</I>,4<I>R</I>,6<I>S</I>)-4,6-diamino-3-[[3-amino-6-(aminomethyl)-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 (2S,3R,4S,5S)-2-[(1R,2S,3S,4R,6S)-4,6-diamino-3-[[3-amino-6-(aminomethyl)-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 (2S,3R,4S,5S)-2-[(1R,2S,3S,4R,6S)-3-[[6-(aminomethyl)-3-azanyl-3,4-dihydro-2H-pyran-2-yl]oxy]-4,6-bis(azanyl)-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 (2S,3R,4S,5S)-2-[(1R,2S,3S,4R,6S)-4,6-diamino-3-[[3-amino-6-(aminomethyl)-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/C19H37N5O7.H2O4S/c1-19(27)7-28-18(13(26)16(19)24-2)31-15-11(23)5-10(22)14(12(15)25)30-17-9(21)4-3-8(6-20)29-17;1-5(2,3)4/h3,9-18,24-27H,4-7,20-23H2,1-2H3;(H2,1,2,3,4)/t9?,10-,11+,12+,13-,14+,15-,16+,17?,18+,19-;/m1./s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 JVTNJDPXUPRGIE-NRNUXFDISA-N Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 545.23667825 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C19H39N5O11S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 545.6 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)CN)N)N)N)O.OS(=O)(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C[C@]1(CO[C@H]([C@@H]([C@@H]1NC)O)O[C@@H]2[C@H](C[C@H]([C@@H]([C@@H]2O)OC3C(CC=C(O3)CN)N)N)N)O.OS(=O)(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 297 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 545.23667825 36 11 9 2 0 0 0 0 2 -1