49759928 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 17 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 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 26 7 22 9 23 10 24 12 25 8 11 19 8 9 13 12 14 10 15 11 16 17 18 20 21 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 2 8 9 13 1 1 8 6 12 7 14 2 1 9 3 7 10 15 1 1 10 4 11 9 16 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 1.8058 4.001 2.269 0.5369 4.001 2.269 3.135 3.135 2.269 1.403 1.403 4.001 3.135 3.135 1.732 1.403 0.7924 1.1909 2.269 4.6116 4.2131 4.001 1.732 0 4.538 2.8058 0 5.81 6.81 5.81 2.81 3.81 5.31 4.31 5.81 5.31 4.31 3.81 5.93 3.69 6.12 5.93 4.4177 3.7274 3.19 3.7023 4.3926 6.43 7.12 5.5 2.5 0 5 6 5 6 7 8 9 10 2 12 3 4 0 Compound Canonicalized 5 2019.01.04 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 6 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 00000371C06238000400000000000000000000000000000000002C0000000000000000000000001E0010080000083CE18006000002C00200000000000000000000000000000080080000031002008000044000071000910001F060040000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S,3S,4R,5S)-2-(hydroxymethyl)piperidine-3,4,5-triol;hydrochloride IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S,3S,4R,5S)-2-(hydroxymethyl)piperidine-3,4,5-triol;hydrochloride IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 (2<I>S</I>,3<I>S</I>,4<I>R</I>,5<I>S</I>)-2-(hydroxymethyl)piperidine-3,4,5-triol;hydrochloride IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S,3S,4R,5S)-2-(hydroxymethyl)piperidine-3,4,5-triol;hydrochloride IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S,3S,4R,5S)-2-(hydroxymethyl)piperidine-3,4,5-triol;hydrochloride IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S,3S,4R,5S)-2-methylolpiperidine-3,4,5-triol;hydrochloride InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C6H13NO4.ClH/c8-2-3-5(10)6(11)4(9)1-7-3;/h3-11H,1-2H2;1H/t3-,4-,5-,6+;/m0./s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 ZJIHMALTJRDNQI-VKYWDCQCSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 199.0611356 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C6H14ClNO4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 199.63 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C1C(C(C(C(N1)CO)O)O)O.Cl SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C1[C@@H]([C@H]([C@H]([C@@H](N1)CO)O)O)O.Cl 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 2021.05.07 199.0611356 12 4 4 0 0 0 0 0 2 -1