70634841 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 9 9 9 8 8 8 8 8 8 8 8 7 7 7 7 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 2 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 18 18 19 19 19 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 28 28 16 22 22 26 18 48 20 49 24 52 25 53 29 56 29 17 42 43 19 44 45 23 50 51 27 54 55 17 18 30 21 31 20 32 20 21 33 34 35 36 23 37 24 38 25 39 26 40 27 41 46 47 29 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 16 4 18 17 30 2 1 17 12 21 16 31 2 1 18 6 16 20 32 1 1 19 13 20 21 33 1 1 20 7 19 18 34 2 1 22 4 5 23 37 1 1 23 14 22 24 38 1 1 24 8 25 23 39 2 1 25 9 24 26 40 1 1 26 5 25 27 41 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 2.0005 2.3665 3.3665 4.8671 3.135 3.135 3.135 3.135 1.403 4.5986 3.7326 6.5991 4.8671 4.8671 0.5369 4.8671 5.7331 4.001 4.8671 4.001 5.7331 4.001 4.001 3.135 2.269 2.269 1.403 2.8665 3.7326 5.404 6.27 3.4641 5.404 4.001 6.3437 5.9451 4.001 4.538 3.672 1.732 2.269 7.136 6.5991 5.404 4.3301 1.8015 1.0044 2.5981 3.135 4.8671 5.404 2.5981 1.403 0 0.5369 5.1355 0.366 1.732 0 7.676 7.676 8.676 10.676 4.676 5.676 0.866 2.366 8.676 11.676 5.676 7.176 8.676 9.176 9.176 10.676 10.176 10.176 7.176 6.176 5.676 6.176 7.176 7.676 0.866 1.366 8.366 9.486 9.486 10.986 10.796 10.0684 10.7586 7.796 6.486 5.366 6.486 7.796 8.986 8.056 11.986 11.986 8.151 8.151 8.986 11.296 5.056 5.986 4.366 5.056 7.486 6.556 1.176 5 6 6 6 5 6 6 5 6 5 16 17 18 19 20 22 23 24 25 26 4 12 6 13 7 4 14 8 9 27 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 461 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 15 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 9 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E073BD80000000000000000000000000000000000000344000000000000000000000001F0010080000083CF1801700080040060008000090080000000000000000008000000013100200C000234000071000070001F0700D000000000000000000008000140800A000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 (2R,3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxy-cyclohexoxy]tetrahydropyran-3,4-diol;2,2,2-trifluoroacetic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (2R,3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxyoxane-3,4-diol;2,2,2-trifluoroacetic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 (2<I>R</I>,3<I>S</I>,4<I>R</I>,5<I>R</I>,6<I>R</I>)-5-amino-2-(aminomethyl)-6-[(1<I>R</I>,2<I>R</I>,3<I>S</I>,4<I>R</I>,6<I>S</I>)-4,6-diamino-2,3-dihydroxycyclohexyl]oxyoxane-3,4-diol;2,2,2-trifluoroacetic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 (2R,3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxyoxane-3,4-diol;2,2,2-trifluoroacetic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 (2R,3S,4R,5R,6R)-2-(aminomethyl)-5-azanyl-6-[(1R,2R,3S,4R,6S)-4,6-bis(azanyl)-2,3-bis(oxidanyl)cyclohexyl]oxy-oxane-3,4-diol;2,2,2-tris(fluoranyl)ethanoic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (2R,3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxy-cyclohexoxy]tetrahydropyran-3,4-diol;2,2,2-trifluoroacetic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C12H26N4O6.C2HF3O2/c13-2-5-8(18)9(19)6(16)12(21-5)22-11-4(15)1-3(14)7(17)10(11)20;3-2(4,5)1(6)7/h3-12,17-20H,1-2,13-16H2;(H,6,7)/t3-,4+,5-,6-,7+,8-,9-,10-,11-,12-;/m1./s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 JIUVGSFKKQXVNB-SQAHNGQVSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 436.17809832 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C14H27F3N4O8 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 436.38 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C1C(C(C(C(C1N)OC2C(C(C(C(O2)CN)O)O)N)O)O)N.C(=O)(C(F)(F)F)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C1[C@H]([C@@H]([C@H]([C@@H]([C@H]1N)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CN)O)O)N)O)O)N.C(=O)(C(F)(F)F)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 241 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 436.17809832 29 10 10 0 0 0 0 0 2 -1