51634 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 32 33 34 35 36 8 8 8 8 7 6 6 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 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 11 12 12 13 13 13 14 14 14 15 15 15 7 28 8 29 9 30 12 33 6 10 11 7 12 16 8 17 9 18 10 19 20 21 13 22 23 24 25 14 26 27 15 31 32 34 35 36 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 1 1 1 1 1 6 5 7 12 16 1 1 7 1 8 6 17 2 1 8 2 7 9 18 1 1 9 3 10 8 19 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 32 33 34 35 36 6.001 4.269 2.5369 6.001 4.269 5.135 5.135 4.269 3.403 3.403 4.269 6.001 3.403 3.403 2.5369 5.135 5.135 3.732 3.403 2.7924 3.1909 4.481 4.8796 6.6116 6.2131 3.1909 2.7924 6.001 3.732 2 3.615 4.0135 6.538 2.2269 2 2.8469 1.845 2.845 1.845 -1.155 -0.155 0.345 1.345 1.845 1.345 0.345 -1.155 -0.155 -1.655 -2.655 -3.155 -0.275 1.965 2.155 1.965 0.4527 -0.2376 -1.7376 -1.0473 -0.2627 0.4276 -1.0724 -1.7627 2.465 3.155 1.535 -3.2376 -2.5473 -1.465 -2.6181 -3.465 -3.6919 5 6 5 6 6 7 8 9 12 1 2 3 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 190 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07238000000000000000000000000000000000000002C0000000000000000000000001E0000080000083CE18006020003000200000000000000000000000000000000080000031002008000044000070000910001F060040000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2R,3R,4R,5S)-1-butyl-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-butyl-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-butyl-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-butyl-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-butyl-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-butyl-2-methylol-piperidine-3,4,5-triol InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C10H21NO4/c1-2-3-4-11-5-8(13)10(15)9(14)7(11)6-12/h7-10,12-15H,2-6H2,1H3/t7-,8+,9-,10-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 UQRORFVVSGFNRO-UTINFBMNSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 -0.6 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 219.14705815 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C10H21NO4 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 219.28 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCN1CC(C(C(C1CO)O)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCN1C[C@@H]([C@H]([C@@H]([C@H]1CO)O)O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 84.2 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 219.14705815 15 4 4 0 0 0 0 0 1 -1