441314 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 8 8 8 8 8 7 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 2 2 3 3 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 13 14 14 8 25 9 26 10 29 12 30 14 31 7 11 13 8 12 15 9 16 10 17 11 18 19 20 21 22 14 23 24 27 28 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 7 6 8 12 15 1 1 8 1 9 7 16 2 1 9 2 8 10 17 1 1 10 3 11 9 18 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 6.001 4.269 2.5369 6.001 3.403 4.269 5.135 5.135 4.269 3.403 3.403 6.001 4.269 3.403 5.135 5.135 3.732 3.403 2.7924 3.1909 6.6116 6.2131 4.481 4.8796 6.001 3.732 3.1909 2.7924 2 6.538 2.866 1.75 2.75 1.75 -1.25 -2.75 -0.25 0.25 1.25 1.75 1.25 0.25 -0.25 -1.25 -1.75 -0.37 1.87 2.06 1.87 0.3577 -0.3326 -0.3577 0.3326 -1.8326 -1.1423 2.37 3.06 -1.1674 -1.8577 1.44 -1.56 -3.06 5 6 5 6 7 8 9 10 12 1 2 3 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 179 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07238000000000000000000000000000000000000002C0000000000000000000000001E0000080000083CE18006000003000200000000000000000000000000000000080000031002008000044000070000910001F060040000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2R,3R,4R,5S)-1-(2-hydroxyethyl)-2-(hydroxymethyl)piperidine-3,4,5-triol IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2R,3R,4R,5S)-1-(2-hydroxyethyl)-2-(hydroxymethyl)piperidine-3,4,5-triol 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>S</I>)-1-(2-hydroxyethyl)-2-(hydroxymethyl)piperidine-3,4,5-triol IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2R,3R,4R,5S)-1-(2-hydroxyethyl)-2-(hydroxymethyl)piperidine-3,4,5-triol IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2R,3R,4R,5S)-1-(2-hydroxyethyl)-2-(hydroxymethyl)piperidine-3,4,5-triol IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2R,3R,4R,5S)-1-(2-hydroxyethyl)-2-methylol-piperidine-3,4,5-triol InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C8H17NO5/c10-2-1-9-3-6(12)8(14)7(13)5(9)4-11/h5-8,10-14H,1-4H2/t5-,6+,7-,8-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 IBAQFPQHRJAVAV-ULAWRXDQSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 -2.6 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 207.11067264 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C8H17NO5 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 207.22 ReferenceStandardization Structure 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 Bypass - this structure was created from CID 441314 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1C(C(C(C(N1CCO)CO)O)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1[C@@H]([C@H]([C@@H]([C@H](N1CCO)CO)O)O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 104 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 207.11067264 14 4 4 0 0 0 0 0 1 -1