441467 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 37 8 8 8 8 8 8 7 6 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 2 2 3 3 4 4 5 5 6 6 7 8 8 8 9 9 10 10 11 11 12 13 13 14 14 14 15 15 15 16 16 16 17 17 17 11 12 12 14 8 26 9 27 10 30 13 37 18 9 10 19 11 20 12 21 13 22 23 24 25 15 16 18 17 28 29 31 32 33 34 35 36 1 1 1 1 1 1 1 1 1 1 1 1 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 8 3 9 10 19 1 1 9 4 8 11 20 1 1 10 5 12 8 21 2 1 11 1 9 13 22 1 1 12 1 2 10 23 1 1 14 2 15 16 18 1 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 37 4.269 6.001 4.269 2.5369 6.001 2.5369 8.001 4.269 3.403 5.135 3.403 5.135 2.5369 6.001 6.001 5.001 6.8671 7.001 3.732 3.403 5.135 3.403 5.135 1.9264 2.3249 3.732 2 5.789 5.3905 6.001 5.001 4.381 5.001 7.1771 7.404 6.5571 2 0.405 0.405 -2.595 -1.595 -1.595 1.405 1.405 -1.595 -1.095 -1.095 -0.095 -0.095 0.405 1.405 2.405 1.405 2.905 1.405 -1.905 -1.715 -1.715 0.525 0.525 0.5127 -0.1776 -2.905 -1.285 2.9876 2.2973 -2.215 2.025 1.405 0.785 2.3681 3.215 3.4419 1.715 5 6 6 5 5 6 8 9 10 11 12 14 3 4 5 13 2 2 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 329 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 7 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 00000371E0723800000000000000000000000000000000000000240000000000000000000000001E00000800000C54B18003020800000600100400000000000000000000000000000000119002000000224000050000070009C0600C0800000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2R)-2-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-butanenitrile IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2R)-2-methyl-2-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]butanenitrile IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2<I>R</I>)-2-methyl-2-[(2<I>S</I>,3<I>R</I>,4<I>S</I>,5<I>S</I>,6<I>R</I>)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanenitrile IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2R)-2-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanenitrile IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2R)-2-[(2S,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-2-methyl-butanenitrile IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2R)-2-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-butyronitrile InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C11H19NO6/c1-3-11(2,5-12)18-10-9(16)8(15)7(14)6(4-13)17-10/h6-10,13-16H,3-4H2,1-2H3/t6-,7-,8+,9-,10+,11-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 WEWBWVMTOYUPHH-QHAQEBJBSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 -1.1 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 261.12123733 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C11H19NO6 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 261.27 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCC(C)(C#N)OC1C(C(C(C(O1)CO)O)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC[C@](C)(C#N)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 123 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 261.12123733 18 6 6 0 0 0 0 0 1 -1