67740684 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 8 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 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 8 24 10 25 11 26 13 27 14 29 14 9 12 21 9 10 15 13 16 11 17 12 18 19 20 22 23 28 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 8 1 10 9 15 2 1 9 7 8 13 16 1 1 10 2 8 11 17 1 1 11 3 12 10 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 4.001 2.269 0.5369 4.001 2.9034 1.1713 2.269 3.135 3.135 2.269 1.403 1.403 4.001 2.0373 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 2.0373 3.4403 3.31 4.31 3.31 0.31 7.74 7.74 1.31 2.81 1.81 3.31 2.81 1.81 1.31 7.24 3.43 1.19 3.62 3.43 1.9177 1.2274 0.69 1.2023 1.8926 3.93 4.62 3 0 6.62 7.43 6 5 5 6 8 9 10 11 1 13 2 3 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 142 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 7 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 00000371C06238000000000000000000000000000000000000002C0000000000000000000000001E0010080000083CE18007000802C00200080000008800000000000000000080080000031002008000044000071000910001F060040000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 formic acid;(2R,3R,4R,5S)-2-(hydroxymethyl)piperidine-3,4,5-triol IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 formic acid;(2R,3R,4R,5S)-2-(hydroxymethyl)piperidine-3,4,5-triol IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 formic acid;(2<I>R</I>,3<I>R</I>,4<I>R</I>,5<I>S</I>)-2-(hydroxymethyl)piperidine-3,4,5-triol IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 formic acid;(2R,3R,4R,5S)-2-(hydroxymethyl)piperidine-3,4,5-triol IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 (2R,3R,4R,5S)-2-(hydroxymethyl)piperidine-3,4,5-triol;methanoic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 formic acid;(2R,3R,4R,5S)-2-methylolpiperidine-3,4,5-triol InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C6H13NO4.CH2O2/c8-2-3-5(10)6(11)4(9)1-7-3;2-1-3/h3-11H,1-2H2;1H,(H,2,3)/t3-,4+,5-,6-;/m1./s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 UWRNOPVOPXDTGY-VFQQELCFSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 209.08993720 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C7H15NO6 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 209.20 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C1C(C(C(C(N1)CO)O)O)O.C(=O)O 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.C(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 130 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 209.08993720 14 4 4 0 0 0 0 0 2 -1