70251568 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 9 16 11 27 13 28 14 29 15 16 10 15 26 10 11 19 13 20 12 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 2 11 10 19 2 1 10 8 9 13 20 1 1 11 3 12 9 21 2 1 12 1 11 14 22 1 1 13 1 10 4 23 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 4.269 4.269 2.5369 6.001 2.5369 6.8671 2.5369 6.001 4.269 5.135 3.403 3.403 5.135 2.5369 6.8671 3.403 7.7331 3.403 4.8059 5.672 3.403 3.403 5.135 1.9264 2.3249 6.001 2 6.001 2 7.4231 8.27 8.0431 2.783 3.403 4.023 1.595 -1.405 -0.405 1.595 2.595 1.095 -1.405 -0.405 -0.405 0.095 0.095 1.095 1.095 1.595 0.095 -1.905 -0.405 -2.905 -0.715 0.405 -0.525 1.715 1.715 1.7027 1.0124 -1.025 -0.095 2.215 2.905 -0.9419 -0.715 0.1319 -2.905 -3.525 -2.905 5 5 5 5 6 9 10 11 12 13 2 8 3 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 [(2S,3S,4R,5R,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-4-yl] acetate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 acetic acid [(2S,3S,4R,5R,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)-4-oxanyl] ester IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 [(2<I>S</I>,3<I>S</I>,4<I>R</I>,5<I>R</I>,6<I>R</I>)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] acetate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 [(2S,3S,4R,5R,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] acetate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 [(2R,3R,4R,5S,6S)-5-acetamido-2-(hydroxymethyl)-3,6-bis(oxidanyl)oxan-4-yl] ethanoate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 acetic acid [(2S,3S,4R,5R,6R)-3-acetamido-2,5-dihydroxy-6-methylol-tetrahydropyran-4-yl] ester InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C10H17NO7/c1-4(13)11-7-9(17-5(2)14)8(15)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 YNJNXDFAPWSUSI-KBDSZGMXSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 -2 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)O)OC(=O)C SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC(=O)N[C@H]1[C@H]([C@H]([C@H](O[C@@H]1O)CO)O)OC(=O)C 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 5 0 0 0 0 0 1 -1