66651696 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 21 20 37 2 1 19 3 20 22 38 1 1 20 5 19 18 39 2 1 21 13 18 23 40 1 1 22 14 23 19 41 2 1 24 2 4 26 44 1 1 25 15 27 26 45 2 1 26 6 24 25 46 1 1 27 7 28 25 30 2 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 5 5 6 6 6 5 6 5 6 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 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 724 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 16 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 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371F07BBC00400000000000000000000000000000000000344080000000000000000000001E00100800000C7CF18007020802C0068080002042003080080020200000088008000813100200C1002740000790001F0003F0700D0C0000000000000000008000140800A000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 (2R,3R,4R,5R)-2-[(1S,2S,3R,4S,6R)-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 2.6.6 LexiChem openeye.com 2019.06.18 (2R,3R,4R,5R)-2-[(1S,2S,3R,4S,6R)-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 2.6.6 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>)-4,6-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 2.6.6 LexiChem openeye.com 2019.06.18 (2R,3R,4R,5R)-2-[(1S,2S,3R,4S,6R)-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 2.6.6 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]-4,6-bis(azanyl)-2-oxidanyl-cyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol;sulfuric acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (2R,3R,4R,5R)-2-[(1S,2S,3R,4S,6R)-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 1.0.5 InChI iupac.org 2019.06.18 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-;/m0./s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 JVTNJDPXUPRGIE-ZQTXFFGXSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 545.23667825 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C19H39N5O11S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 545.6 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 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 2.1.5 OEChem openeye.com 2019.06.18 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 3.4.6.11 Cactvs xemistry.com 2019.06.18 297 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 545.23667825 36 11 9 2 0 0 0 0 2 -1