69534787 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 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 16 11 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 13 -1 1 1 1 1 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 11 12 14 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 26 26 27 27 28 28 29 29 30 30 31 31 32 32 33 33 34 34 35 35 36 36 36 37 37 37 38 38 39 39 39 40 40 40 41 41 41 42 42 43 44 44 44 44 45 45 45 46 46 47 47 47 48 48 48 49 49 49 52 52 52 53 53 55 55 55 56 56 13 14 15 16 13 24 30 27 35 26 73 30 34 31 81 33 82 35 42 50 51 54 116 25 36 67 28 68 69 32 41 79 38 92 93 46 106 107 50 54 108 51 54 109 25 26 57 29 58 27 59 28 60 29 61 62 63 31 64 32 65 33 66 34 37 70 71 38 72 40 74 75 76 77 78 39 80 43 83 84 85 86 87 88 89 90 43 46 91 45 48 50 51 47 49 94 95 96 52 97 98 53 99 100 101 102 103 55 104 105 56 110 111 112 113 114 115 1 1 2 2 7 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 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 2 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 24 3 25 26 57 1 1 25 17 24 29 58 1 1 26 5 27 24 59 2 1 27 4 26 28 60 1 1 28 18 29 27 61 2 1 30 3 6 31 64 1 1 31 7 30 32 65 1 1 32 19 33 31 66 2 1 33 8 34 32 37 2 1 35 4 9 38 72 3 1 38 20 35 39 80 3 1 45 44 47 49 94 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 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 10.752 12.4841 11.0921 9.36 9.36 9.36 11.0921 7.494 9.36 4.352 0.888 2.62 11.618 9.886 10.252 11.252 12.8241 11.5921 9.36 7.36 8.86 3.486 1.754 11.0921 11.9581 10.226 10.226 11.0921 11.9581 10.226 10.226 9.36 8.494 8.494 8.8601 13.6901 7.994 7.86 7.36 14.5562 10.226 8.86 7.8601 2.62 3.12 9.36 2.62 2.12 4.12 3.486 1.754 3.12 1.12 2.62 2.62 0.62 11.629 12.495 10.226 10.226 10.6537 12.1701 12.5687 10.763 10.226 8.8231 12.8241 12.2121 11.2821 7.8834 8.2819 8.5501 8.8231 13.2916 14.0887 8.5309 7.684 7.457 8.8231 7.24 11.629 7.184 6.8851 6.8851 14.8662 15.0931 14.2462 10.536 10.763 9.916 7.5501 6.74 7.67 3.43 9.8349 9.8349 2.145 2.145 2.7026 2.0123 4.12 4.74 4.12 3.595 3.595 9.17 8.24 4.023 1.217 0.81 3.1569 2.31 2.0831 0.93 0 9.349 0.866 0.866 11.5991 8.5991 10.5991 11.5991 13.5991 13.0991 6.8671 7.3175 7.3175 4.3175 1.366 0.366 1.732 0 10.5991 7.7331 14.5991 8.5992 4.269 5.8175 5.8175 10.5991 10.0991 10.0991 9.0991 8.5991 9.0991 12.0991 13.0991 13.5991 13.0991 12.0991 7.733 10.0991 13.9651 7.7331 6.867 10.5991 15.0991 6.001 6.001 7.3175 8.1835 5.135 9.0496 8.1835 8.1835 6.8175 6.8175 9.9156 8.1835 5.3175 10.7816 9.0496 10.9091 9.7891 10.7191 8.4791 8.1607 8.5165 9.2068 12.4091 13.7191 13.9091 11.2191 7.7331 7.1962 12.2068 11.5165 8.27 10.2891 9.6242 9.6242 14.2751 14.5021 13.6551 14.9091 7.733 13.2891 12.5622 7.2655 6.4685 10.0622 10.9091 11.136 14.5622 15.4091 15.636 5.464 8.5992 9.1361 8.7205 4.7365 5.5335 9.4481 8.651 8.3956 8.7941 7.5635 8.1835 8.8035 9.517 10.3141 3.732 4.269 5.5075 5.5075 7.6466 11.0916 11.3185 10.4716 9.5865 9.0496 0.676 5 6 6 5 6 5 5 6 6 3 3 3 24 25 26 27 28 30 31 32 33 35 38 45 3 17 5 4 18 3 7 19 8 4 20 49 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 1110 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 19 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 11 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 13 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371F07FBC204000000000000000000000000000000000003C4881000000000000000000001E00100800000F7CF18007030802C0068088002152103080080020200008088108000893101A08C1002740000F95229F0003F8F80F0F8000000000000000008000140800A000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 sodium;5-allyl-5-(1-methylbutyl)hexahydropyrimidine-2,4,6-trione;(2R,3R,4R,5R)-2-[(1S,2S,3R,4S,6R)-4-amino-3-[[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;hydrogen sulfate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 sodium;(2R,3R,4R,5R)-2-[(1S,2S,3R,4S,6R)-4-amino-3-[[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;hydrogen sulfate;5-pentan-2-yl-5-prop-2-enyl-1,3-diazinane-2,4,6-trione IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 sodium;(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-amino-3-[[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;hydrogen sulfate;5-pentan-2-yl-5-prop-2-enyl-1,3-diazinane-2,4,6-trione IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 sodium;(2R,3R,4R,5R)-2-[(1S,2S,3R,4S,6R)-4-amino-3-[[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;hydrogen sulfate;5-pentan-2-yl-5-prop-2-enyl-1,3-diazinane-2,4,6-trione IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 sodium;(2R,3R,4R,5R)-2-[(1S,2S,3R,4S,6R)-3-[[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;hydrogen sulfate;5-pentan-2-yl-5-prop-2-enyl-1,3-diazinane-2,4,6-trione IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 sodium;5-allyl-5-(1-methylbutyl)barbituric acid;(2R,3R,4R,5R)-2-[(1S,2S,3R,4S,6R)-4-amino-3-[[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;bisulfate InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C21H41N5O7.C12H18N2O3.Na.H2O4S/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;1-4-6-8(3)12(7-5-2)9(15)13-11(17)14-10(12)16;;1-5(2,3)4/h5,11-20,25-29H,4,6-9,22-24H2,1-3H3;5,8H,2,4,6-7H2,1,3H3,(H2,13,14,15,16,17);;(H2,1,2,3,4)/q;;+1;/p-1/t11?,12-,13+,14-,15+,16+,17-,18+,19?,20+,21-;;;/m0.../s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 MCFSOTCNWQUSOW-JFGOATLKSA-M Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 833.38166507 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C33H60N7NaO14S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 833.9 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCCC(C)C1(C(=O)NC(=O)NC1=O)CC=C.CCNC1CC(C(C(C1OC2C(C(C(CO2)(C)O)NC)O)O)OC3C(CC=C(O3)CN)N)N.OS(=O)(=O)[O-].[Na+] SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCCC(C)C1(C(=O)NC(=O)NC1=O)CC=C.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)OC3C(CC=C(O3)CN)N)N.OS(=O)(=O)[O-].[Na+] Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 361 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 833.38166507 56 12 9 3 0 0 0 0 4 -1