71235359 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 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 2 2 3 3 4 4 5 5 6 7 7 7 8 8 8 9 9 10 10 11 11 12 13 13 14 15 15 15 16 16 16 17 17 17 11 12 9 26 10 27 12 28 13 31 14 8 14 23 9 12 18 10 19 11 20 13 21 22 24 25 15 16 29 30 17 32 33 34 35 36 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 1 1 1 1 1 1 1 1 8 7 9 12 18 3 1 9 2 8 10 19 3 1 10 3 11 9 20 2 1 11 1 10 13 21 3 1 12 1 4 8 22 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 4.269 4.269 2.5369 6.001 2.5369 6.8671 6.001 5.135 4.269 3.403 3.403 5.135 2.5369 6.8671 7.7331 8.5991 9.4651 5.672 4.8059 3.403 3.403 5.135 6.001 1.9264 2.3249 3.732 2 6.001 7.3346 8.1316 2 8.9976 8.2006 9.1551 10.0021 9.7751 1 -2 -1 1 2 0.5 -1 -0.5 -1 -0.5 0.5 0.5 1 -0.5 -1 -0.5 -1 -0.19 -1.31 -1.12 1.12 1.12 -1.62 1.1077 0.4174 -2.31 -0.69 1.62 -1.475 -1.475 2.31 -0.0251 -0.0251 -1.5369 -1.31 -0.4631 3 3 5 3 5 8 9 10 11 12 7 2 3 13 4 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 261 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 6 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 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E0723800000000000000000000000000000000000000240000000000000000000000001E0010080000083CF18007020802C00600080001101000000000000000000081080000131012008000074000071600970001F070070000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[(2R,5R)-2,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-3-yl]butanamide IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[(2R,5R)-2,4,5-trihydroxy-6-(hydroxymethyl)-3-oxanyl]butanamide IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 <I>N</I>-[(2<I>R</I>,5<I>R</I>)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]butanamide IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[(2R,5R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]butanamide IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[(2R,5R)-6-(hydroxymethyl)-2,4,5-tris(oxidanyl)oxan-3-yl]butanamide IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[(2R,5R)-2,4,5-trihydroxy-6-methylol-tetrahydropyran-3-yl]butyramide InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C10H19NO6/c1-2-3-6(13)11-7-9(15)8(14)5(4-12)17-10(7)16/h5,7-10,12,14-16H,2-4H2,1H3,(H,11,13)/t5?,7?,8-,9?,10+/m0/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 RPJMPMDUKSRLLF-JEJYJMQJSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2019.06.18 -0.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 249.12123733 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C10H19NO6 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 249.26 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCCC(=O)NC1C(C(C(OC1O)CO)O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCCC(=O)NC1[C@@H](OC([C@@H](C1O)O)CO)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 119 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 249.12123733 17 5 2 3 0 0 0 0 1 -1