71315874 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 8 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 2 2 3 3 4 4 5 5 6 7 8 8 8 9 9 9 10 10 11 11 12 12 13 14 14 15 16 17 17 17 18 18 18 12 13 10 16 9 27 13 28 14 29 15 16 11 15 26 10 11 19 12 20 13 21 14 22 23 24 25 17 18 30 31 32 33 34 35 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 9 3 10 11 19 1 1 10 2 9 12 20 1 1 11 8 9 13 21 3 1 12 1 10 14 22 3 1 13 1 4 11 23 3 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 5.4641 3.732 5.4641 7.1962 3.732 8.0622 2.866 7.1962 5.4641 4.5981 6.3301 4.5981 6.3301 3.732 8.0622 2.866 8.9282 2 6.001 4.5981 6.8671 4.5981 6.3301 3.1215 3.52 7.1962 4.9272 7.1962 3.1951 8.6182 9.4651 9.2382 1.69 1.4631 2.31 1 -1 -2 1 2 0.5 0.5 -1 -1 -0.5 -0.5 0.5 0.5 1 -0.5 -0.5 -1 -1 -1.31 -1.12 -0.19 1.12 1.12 1.1077 0.4174 -1.62 -2.31 1.62 2.31 -1.5369 -1.31 -0.4631 -0.4631 -1.31 -1.5369 5 6 3 3 3 9 10 11 12 13 3 2 8 14 4 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 321 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 4 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 00000371E0723800000000000000000000000000000000000000240000000000000000000000001E0010080000083CF18007020802C00600080001901800000000000000000080080000131002008000074000071600970001F070070000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 [(3S,4R)-5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)tetrahydropyran-3-yl] acetate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 acetic acid [(3S,4R)-5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)-3-oxanyl] ester IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 [(3<I>S</I>,4<I>R</I>)-5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl] acetate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 [(3S,4R)-5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl] acetate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 [(3S,4R)-5-acetamido-2-(hydroxymethyl)-4,6-bis(oxidanyl)oxan-3-yl] ethanoate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 acetic acid [(3S,4R)-5-acetamido-4,6-dihydroxy-2-methylol-tetrahydropyran-3-yl] ester InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C10H17NO7/c1-4(13)11-7-8(15)9(17-5(2)14)6(3-12)18-10(7)16/h6-10,12,15-16H,3H2,1-2H3,(H,11,13)/t6?,7?,8-,9-,10?/m1/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 IUMAERNNNSJETG-CTOGJURTSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 -2.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 263.10050188 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C10H17NO7 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 263.24 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC(=O)NC1C(C(C(OC1O)CO)OC(=O)C)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC(=O)NC1[C@H]([C@@H](C(OC1O)CO)OC(=O)C)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 125 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 263.10050188 18 5 2 3 0 0 0 0 1 -1