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20.3438 21.8437 21.8437 24.1127 24.1127 22.7097 23.2466 22.1728 22.1728 24.9787 24.9787 23.1374 23.1374 24.6538 25.0523 24.6538 25.0523 22.7097 23.2466 21.3067 21.3068 22.7097 22.7097 20.3671 20.7656 20.3671 20.7656 25.8447 25.3078 25.8447 25.3078 24.6957 23.7658 24.6957 23.7658 21.0338 21.0338 21.3068 21.3068 21.0146 20.1677 19.9407 21.0146 20.1677 19.9407 21.3068 21.3068 19.7237 19.7237 24.1127 24.1127 19.6677 19.6677 19.3688 19.3688 19.3688 19.3688 23.0197 23.2466 22.3997 23.0197 23.2466 22.3997 20.0338 20.0338 19.2237 20.1537 19.2237 20.1537 22.3186 22.3186 22.3186 22.3186 21.6537 20.7237 21.6537 20.7237 2.8059 0 12.4178 9.6118 7.6118 4.8059 12.4178 9.6118 17.2237 14.4178 12.904 11.038 12.904 14.77 12.904 21.7711 7.8671 18.7711 4.8671 21.7711 7.8671 20.7711 6.8671 23.7711 9.8671 23.2711 9.3671 17.039 3.135 13.404 12.404 11.538 10.538 13.404 12.404 15.27 14.27 13.404 12.404 13.77 12.038 11.904 10.1719 13.77 12.038 15.636 13.904 13.77 12.038 20.7711 6.8671 17.9051 4.0011 24.7711 10.8671 18.7711 4.8671 14.4409 0.5369 20.7711 6.8671 19.2711 5.3671 20.2711 6.3671 20.2711 6.3671 18.7711 4.8671 19.2711 5.3671 22.2711 8.3671 23.7711 9.8671 23.2711 9.3671 23.2711 9.3671 22.2711 8.3671 17.905 4.001 24.1371 10.2331 17.905 4.001 17.039 3.135 25.2711 11.3671 16.173 2.269 16.1729 2.2689 15.307 1.403 21.0811 7.1771 18.6511 5.0571 19.9611 6.0571 19.9611 6.0571 18.3326 4.4286 18.6884 19.3787 4.7844 5.4747 21.6511 8.6771 24.0811 10.1771 23.8911 9.9871 22.3787 21.6884 8.4747 7.7844 20.4611 21.3911 6.5571 7.4871 17.905 17.3681 4.001 3.4641 18.4419 4.5379 20.4611 6.5571 24.4471 24.674 23.8271 10.5431 10.77 9.9231 25.0811 11.1771 17.905 4.001 23.4611 9.5571 22.7341 8.8301 17.4375 16.6404 3.5335 2.7364 24.7341 25.5811 25.808 10.8301 11.6771 11.904 15.636 1.732 18.7711 19.3081 4.8671 5.4041 14.9084 15.7055 1.0044 1.8015 13.904 14.4409 0 0.5369 13.094 12.714 11.228 10.848 13.094 12.714 14.96 14.58 13.094 12.714 5 5 5 5 6 6 6 6 6 6 5 5 6 6 5 5 6 6 5 5 5 5 50 51 52 53 54 55 56 57 58 59 62 63 64 65 66 67 68 69 72 73 76 77 6 7 8 9 12 13 40 41 42 43 6 7 44 45 14 15 16 17 8 9 46 47 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 44 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 26 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 12 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07FFE00700000000000000000000000000000000000346881020000000000000000001E00100800000C7CF18007020802C0068080002042003080080020200000088008000813100200C1002740000790001F0003F0700D0C0000000000000000008000140800A000000000000000 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-(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 (2R,3R,4R,5R)-2-[(1S,2S,3R,4S,6R)-4,6-diamino-3-[[(2S,3R)-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>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-(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 (2R,3R,4R,5R)-2-[(1S,2S,3R,4S,6R)-4,6-diamino-3-[[(2S,3R)-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 (2R,3R,4R,5R)-2-[(1S,2S,3R,4S,6R)-3-[[(2S,3R)-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 (2R,3R,4R,5R)-2-[(1S,2S,3R,4S,6R)-4,6-diamino-3-[[(2S,3R)-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/2C19H37N5O7.5H2O4S/c2*1-19(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;5*1-5(2,3)4/h2*3,9-18,24-27H,4-7,20-23H2,1-2H3;5*(H2,1,2,3,4)/t2*9-,10+,11-,12+,13-,14-,15+,16-,17-,18-,19+;;;;;/m11...../s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 CIKNYWFPGZCHDL-ZHFUJENKSA-N Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 1384.3754956 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C38H84N10O34S5 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 1385.5 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.CC1(COC(C(C1NC)O)OC2C(CC(C(C2O)OC3C(CC=C(O3)CN)N)N)N)O.OS(=O)(=O)O.OS(=O)(=O)O.OS(=O)(=O)O.OS(=O)(=O)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)O[C@@H]3[C@@H](CC=C(O3)CN)N)N)N)O.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)O[C@@H]3[C@@H](CC=C(O3)CN)N)N)N)O.OS(=O)(=O)O.OS(=O)(=O)O.OS(=O)(=O)O.OS(=O)(=O)O.OS(=O)(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 842 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 1384.3754956 87 22 22 0 0 0 0 0 7 -1