159496 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 8 8 8 8 8 7 6 6 6 6 6 6 6 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 8 9 9 10 10 11 12 12 13 13 9 24 10 25 11 26 12 27 13 28 7 8 19 9 12 14 10 13 15 11 16 11 17 18 20 21 22 23 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 9 12 14 1 1 8 6 10 13 15 1 1 9 1 7 11 16 1 1 10 2 11 8 17 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 6.001 2.5369 4.269 6.001 2.5369 4.269 5.135 3.403 5.135 3.403 4.269 6.001 2.5369 5.135 3.403 5.135 3.403 3.732 4.269 6.6116 6.2131 2.3249 1.9264 6.538 2 4.8059 6.538 2 1 1 2 -2 -2 -1 -0.5 -0.5 0.5 0.5 1 -1 -1 -1.12 -1.12 1.12 1.12 1.31 -1.62 -1.1077 -0.4174 -0.4174 -1.1077 0.69 0.69 2.31 -2.31 -2.31 5 6 5 5 7 8 9 10 12 13 1 2 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 151 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 6 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C06238000000000000000000000000000000000000002C0000000000000000000000001E0010080000083CE18006000002C00200000000000000000000000000000080080000031002008000044000071000910001F0E0240000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2R,3R,5S,6R)-2,6-bis(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,5S,6R)-2,6-bis(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>,5<I>S</I>,6<I>R</I>)-2,6-bis(hydroxymethyl)piperidine-3,4,5-triol IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2R,3R,5S,6R)-2,6-bis(hydroxymethyl)piperidine-3,4,5-triol IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2R,3R,5S,6R)-2,6-bis(hydroxymethyl)piperidine-3,4,5-triol IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2R,3R,5S,6R)-2,6-dimethylolpiperidine-3,4,5-triol InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C7H15NO5/c9-1-3-5(11)7(13)6(12)4(2-10)8-3/h3-13H,1-2H2/t3-,4-,5-,6+,7?/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 CLVUFWXGNIFGNC-QTSLKERKSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 -2.4 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 193.09502258 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C7H15NO5 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 193.20 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C(C1C(C(C(C(N1)CO)O)O)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C([C@@H]1[C@H](C([C@H]([C@H](N1)CO)O)O)O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 113 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 193.09502258 13 4 4 0 0 0 0 0 1 -1