512877 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 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 2 2 3 3 4 4 5 5 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 16 16 17 17 18 18 19 19 20 20 20 21 22 22 23 23 24 24 25 25 25 26 26 27 27 27 28 28 28 29 29 30 31 31 32 32 32 13 19 14 24 19 23 15 50 21 56 22 57 24 29 16 45 46 17 47 48 20 28 54 26 64 65 31 70 71 15 16 33 15 17 34 35 18 36 18 37 38 39 21 40 21 22 41 42 23 25 43 44 26 49 51 52 53 27 55 30 58 59 60 61 62 30 31 63 32 66 67 68 69 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 13 1 16 15 33 2 1 14 2 15 17 34 1 1 15 4 14 13 35 2 1 16 8 13 18 36 1 1 17 9 18 14 37 2 1 19 1 3 21 40 1 1 20 10 22 21 41 2 1 21 5 19 20 42 1 1 22 6 23 20 25 2 1 24 2 7 26 49 1 1 26 11 24 27 55 1 1 31 12 32 29 66 2 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 6.001 7.7331 5.135 6.001 4.269 2.903 9.2331 7.7331 9.5991 2.5369 6.7331 11.2331 6.8671 7.7331 6.8671 7.7331 8.5991 8.5991 5.135 3.403 4.269 3.403 4.269 8.2331 2.403 7.7331 8.2331 2.5369 9.7331 9.2331 10.7331 11.2331 6.8671 8.27 6.3301 8.27 8.7596 8.8112 9.2097 5.135 2.866 3.732 4.6675 3.8705 8.27 7.1962 9.9091 9.9091 7.6131 6.001 2.403 1.783 2.403 2 7.4231 4.8059 3.213 8.3408 7.6505 1.9169 2.5369 3.1569 9.5431 6.4231 6.4231 11.3531 10.6962 11.5431 11.77 11.8531 10.9231 -2.4125 0.5875 -0.9125 -0.4125 -3.4125 -0.0465 1.4535 -3.4125 -0.9125 -2.4125 2.3195 3.1856 -1.9125 -0.4125 -0.9125 -2.4125 -0.9125 -1.9125 -1.9125 -1.9125 -2.4125 -0.9125 -0.4125 1.4535 -0.9125 2.3195 3.1856 -3.4125 2.3195 3.1856 2.3195 1.4535 -2.5325 -0.1025 -1.2225 -2.7225 -0.3136 -2.4951 -1.8048 -2.5325 -1.6025 -2.7225 0.0624 0.0624 -3.7225 -3.7225 -1.4494 -0.3756 1.4535 0.2075 -0.2925 -0.9125 -1.5325 -2.1025 2.8565 -3.7225 0.4905 3.7962 3.3976 -3.4125 -4.0325 -3.4125 3.7225 2.8565 1.7826 2.3195 1.1435 0.9166 1.7635 3.1856 3.7225 6 6 5 5 5 6 5 6 5 6 6 5 13 14 15 16 17 19 20 21 22 24 26 31 1 2 4 8 9 1 10 5 6 2 11 12 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 672 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 12 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 8 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 00000371F07BB800000000000000000000000000000000000000344080000000000000000000001E00100800000C7CF18007020802C0060080002042000080080020200000088008000813100200C1002740000790001F0003F0700D0C0000000000000000008000140800A000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2R,3R,4R,5R)-2-[(1S,2S,3R,4S,6R)-4,6-diamino-3-[[(2S,3R)-3-amino-6-[(1S)-1-aminoethyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-2-hydroxy-cyclohexoxy]-5-methyl-4-(methylamino)tetrahydropyran-3,5-diol IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2R,3R,4R,5R)-2-[(1S,2S,3R,4S,6R)-4,6-diamino-3-[[(2S,3R)-3-amino-6-[(1S)-1-aminoethyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-2-hydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (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-[[(2<I>S</I>,3<I>R</I>)-3-amino-6-[(1<I>S</I>)-1-aminoethyl]-3,4-dihydro-2<I>H</I>-pyran-2-yl]oxy]-2-hydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2R,3R,4R,5R)-2-[(1S,2S,3R,4S,6R)-4,6-diamino-3-[[(2S,3R)-3-amino-6-[(1S)-1-aminoethyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-2-hydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2R,3R,4R,5R)-2-[(1S,2S,3R,4S,6R)-4,6-bis(azanyl)-3-[[(2S,3R)-3-azanyl-6-[(1S)-1-azanylethyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-2-oxidanyl-cyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2R,3R,4R,5R)-2-[(1S,2S,3R,4S,6R)-4,6-diamino-3-[[(2S,3R)-3-amino-6-[(1S)-1-aminoethyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-2-hydroxy-cyclohexoxy]-5-methyl-4-(methylamino)tetrahydropyran-3,5-diol InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C20H39N5O7/c1-8(21)12-5-4-9(22)18(30-12)31-15-10(23)6-11(24)16(13(15)26)32-19-14(27)17(25-3)20(2,28)7-29-19/h5,8-11,13-19,25-28H,4,6-7,21-24H2,1-3H3/t8-,9+,10-,11+,13-,14+,15+,16-,17+,18+,19+,20-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 XUSXOPRDIDWMFO-CTMSJIKGSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 -4.7 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 461.28494860 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C20H39N5O7 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 461.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C1=CCC(C(O1)OC2C(CC(C(C2O)OC3C(C(C(CO3)(C)O)NC)O)N)N)N)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C[C@@H](C1=CC[C@H]([C@H](O1)O[C@@H]2[C@H](C[C@H]([C@@H]([C@H]2O)O[C@@H]3[C@@H]([C@H]([C@@](CO3)(C)O)NC)O)N)N)N)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 214 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 461.28494860 32 12 12 0 0 0 0 0 1 -1