68197422 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 8 8 8 8 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 6 21 8 22 9 23 11 24 7 10 18 7 8 12 11 13 9 14 10 15 16 17 19 20 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6 1 7 8 12 1 1 7 5 6 11 13 3 1 8 2 9 6 14 2 1 9 3 8 10 15 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 6.001 4.269 2.5369 6.001 4.269 5.135 5.135 4.269 3.403 3.403 6.001 5.135 5.135 3.732 3.9399 2.7924 3.1909 4.269 6.6116 6.2131 6.001 3.732 2 6.538 1 2 1 -2 -1 0.5 -0.5 1 0.5 -0.5 -1 1.12 -1.12 1.31 0.19 -0.3923 -1.0826 -1.62 -1.1077 -0.4174 1.62 2.31 0.69 -2.31 5 3 6 3 6 7 8 9 1 11 2 3 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 132 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 5 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 1 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C06238000000000000000000000000000000000000002C0000000000000000000000001E0010080000083CE18006000002C00200000000000000000000000000000080080000031002008000044000071000910001F060040000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 (3S,4S)-2-(hydroxymethyl)piperidine-3,4,5-triol IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (3S,4S)-2-(hydroxymethyl)piperidine-3,4,5-triol IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 (3<I>S</I>,4<I>S</I>)-2-(hydroxymethyl)piperidine-3,4,5-triol IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 (3S,4S)-2-(hydroxymethyl)piperidine-3,4,5-triol IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 (3S,4S)-2-(hydroxymethyl)piperidine-3,4,5-triol IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (3S,4S)-2-methylolpiperidine-3,4,5-triol InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C6H13NO4/c8-2-3-5(10)6(11)4(9)1-7-3/h3-11H,1-2H2/t3?,4?,5-,6-/m0/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 LXBIFEVIBLOUGU-ULOPGSAPSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 -2.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 163.08445790 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C6H13NO4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 163.17 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C1C(C(C(C(N1)CO)O)O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C1C([C@@H]([C@H](C(N1)CO)O)O)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 93 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 163.08445790 11 4 2 2 0 0 0 0 1 -1