70257207 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 38 39 9 8 8 8 8 8 8 8 7 6 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 2 2 3 3 4 4 5 5 6 7 8 9 9 9 10 10 10 11 11 12 12 13 13 14 15 15 16 17 18 19 19 19 20 20 20 21 21 21 12 13 14 11 17 14 18 15 30 16 17 18 10 16 27 11 14 22 12 23 13 24 15 25 26 28 29 19 20 21 31 32 33 34 35 36 37 38 39 1 1 1 1 1 1 1 1 1 2 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 1 1 1 1 10 9 11 14 22 1 1 11 3 12 10 23 2 1 12 1 11 13 24 1 1 13 2 12 15 25 1 1 14 2 10 4 26 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 37 38 39 2.5369 4.269 4.269 6.001 2.5369 6.8671 2.5369 5.135 6.001 5.135 4.269 3.403 3.403 5.135 2.5369 6.8671 3.403 6.001 7.7331 3.403 6.8671 5.672 4.8059 2.866 3.403 5.135 6.001 1.9264 2.3249 2 7.4231 8.27 8.0431 2.783 3.403 4.023 7.1771 7.404 6.5571 -0.5 1.5 -1.5 1.5 2.5 1 -1.5 3 -0.5 -0 -0.5 -0 1 1 1.5 -0 -2 2.5 -0.5 -3 3 0.31 -0.81 0.31 1.62 1.62 -1.12 1.6077 0.9174 2.81 -1.0369 -0.81 0.0369 -3 -3.62 -3 2.4631 3.31 3.5369 5 5 6 5 6 10 11 12 13 14 9 3 1 15 4 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 416 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 8 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E0723900000000000000000000000000000000000000240000000000000000000000001F0010080000083CF18007020802C00600080001901800000000000000000080080000131002008000274000051600970001F0700F0000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 [(2R,3S,4R,5S,6R)-3-acetamido-2-acetoxy-5-fluoro-6-(hydroxymethyl)tetrahydropyran-4-yl] acetate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 acetic acid [(2R,3S,4R,5S,6R)-3-acetamido-2-acetyloxy-5-fluoro-6-(hydroxymethyl)-4-oxanyl] ester IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 [(2<I>R</I>,3<I>S</I>,4<I>R</I>,5<I>S</I>,6<I>R</I>)-3-acetamido-2-acetyloxy-5-fluoro-6-(hydroxymethyl)oxan-4-yl] acetate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 [(2R,3S,4R,5S,6R)-3-acetamido-2-acetyloxy-5-fluoro-6-(hydroxymethyl)oxan-4-yl] acetate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 [(2R,3S,4R,5S,6R)-3-acetamido-2-acetyloxy-5-fluoranyl-6-(hydroxymethyl)oxan-4-yl] ethanoate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 acetic acid [(2R,3S,4R,5S,6R)-3-acetamido-2-acetoxy-5-fluoro-6-methylol-tetrahydropyran-4-yl] ester InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C12H18FNO7/c1-5(16)14-10-11(19-6(2)17)9(13)8(4-15)21-12(10)20-7(3)18/h8-12,15H,4H2,1-3H3,(H,14,16)/t8-,9-,10+,11+,12+/m1/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 NYJZLZXIDZGGGX-GCHJQGSQSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 -1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 307.10673008 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C12H18FNO7 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 307.27 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC(=O)NC1C(C(C(OC1OC(=O)C)CO)F)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]1OC(=O)C)CO)F)OC(=O)C Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 111 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 307.10673008 21 5 5 0 0 0 0 0 1 -1