6604416 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 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 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 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 20 21 22 22 23 23 24 24 25 25 25 26 26 26 27 27 28 28 28 29 29 29 30 30 30 31 31 32 33 33 13 19 16 24 19 23 15 50 21 58 22 59 24 31 14 25 44 17 47 48 20 30 56 27 69 70 33 73 74 14 15 34 18 35 16 36 17 37 18 38 39 40 21 41 21 22 42 43 23 26 45 46 27 49 29 51 52 53 54 55 28 57 32 60 61 62 63 64 65 66 67 32 33 68 71 72 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 13 1 14 15 34 1 1 14 8 13 18 35 1 1 15 4 13 16 36 1 1 16 2 17 15 37 2 1 17 9 18 16 38 2 1 19 1 3 21 41 1 1 20 10 21 22 42 1 1 21 5 20 19 43 2 1 22 6 20 23 26 1 1 24 2 7 27 49 1 1 27 11 24 28 57 1 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 6.352 4.62 4.62 4.62 6.352 2.754 4.62 8.0841 6.8521 4.62 2.62 4.12 6.352 7.2181 5.486 5.486 6.352 7.2181 5.486 4.62 5.486 3.754 3.754 4.1201 8.9501 3.254 3.12 2.62 9.8162 5.486 4.12 3.1201 4.62 6.889 7.755 5.486 5.486 5.9137 7.4301 7.8287 5.486 4.0831 5.486 8.0841 3.1434 3.5419 7.472 6.5421 3.8101 4.0831 8.5516 9.3486 3.7909 2.944 2.717 4.0831 2.5 6.889 2.444 2.1451 2.1451 10.1262 10.3531 9.5062 5.796 6.023 5.176 2.8101 2 2.93 5.095 5.095 4.43 3.5 2.1835 -0.8165 2.1835 1.1835 4.1835 3.6835 -2.5485 1.1835 -1.6824 5.1835 -0.8164 -5.1466 1.1835 0.6835 0.6835 -0.3165 -0.8165 -0.3165 2.6835 4.1835 3.6835 3.6835 2.6835 -1.6825 0.6835 4.5496 -1.6825 -2.5486 1.1835 5.6835 -3.4145 -3.4146 -4.2806 1.4935 0.3735 1.3035 -0.9365 -1.2549 -0.8991 -0.2088 2.0635 4.4935 4.3035 1.8035 2.7912 2.1009 -1.6825 -2.2194 -1.1456 0.8735 0.2086 0.2086 4.8596 5.0865 4.2396 5.4935 -1.6825 3.8735 3.1466 -2.15 -2.9471 0.6466 1.4935 1.7205 5.1466 5.9935 6.2205 -3.9515 -0.8164 -0.2795 -4.6791 -3.882 -5.6835 -5.1466 5 6 5 6 6 5 5 6 5 5 5 13 14 15 16 17 19 20 21 22 24 27 1 8 4 2 9 1 10 5 6 2 11 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 673 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 12 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 8 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371F07BB800000000000000000000000000000000000000344080000000000000000000001E00100800000C7CF18007020802C0060080002042000080080020200000088008000813100200C1002740000790009F0003F0700F0C0000000000000000008000140800A000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 (2R,3S,4S,5S)-2-[(1S,2R,3S,4S,6R)-4-amino-3-[[(2S,3R)-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 IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (2R,3S,4S,5S)-2-[(1S,2R,3S,4S,6R)-4-amino-3-[[(2S,3R)-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 IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 (2<I>R</I>,3<I>S</I>,4<I>S</I>,5<I>S</I>)-2-[(1<I>S</I>,2<I>R</I>,3<I>S</I>,4<I>S</I>,6<I>R</I>)-4-amino-3-[[(2<I>S</I>,3<I>R</I>)-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 IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 (2R,3S,4S,5S)-2-[(1S,2R,3S,4S,6R)-4-amino-3-[[(2S,3R)-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 IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 (2R,3S,4S,5S)-2-[(1S,2R,3S,4S,6R)-3-[[(2S,3R)-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 IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (2R,3S,4S,5S)-2-[(1S,2R,3S,4S,6R)-4-amino-3-[[(2S,3R)-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/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/h5,11-20,25-29H,4,6-9,22-24H2,1-3H3/t11-,12+,13-,14-,15+,16+,17+,18+,19-,20-,21-/m1/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 CIDUJQMULVCIBT-WAXZJLKGSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 -4.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 475.30059866 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C21H41N5O7 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 475.6 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 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)O[C@@H]3[C@@H](CC=C(O3)CN)N)N Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 200 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 475.30059866 33 11 11 0 0 0 0 0 1 -1