71281544 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 7 7 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 2 2 3 3 4 4 5 5 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 14 14 15 16 16 17 17 17 12 13 10 26 11 27 13 28 14 30 15 9 15 23 16 34 35 10 13 18 11 19 12 20 14 21 22 24 25 16 17 29 31 32 33 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 9 7 13 10 18 2 1 10 2 11 9 19 2 1 11 3 10 12 20 1 1 12 1 11 14 21 1 1 13 1 4 9 22 1 1 16 8 15 17 29 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 4.269 4.269 2.5369 6.001 2.5369 6.8671 6.001 8.5991 5.135 4.269 3.403 3.403 5.135 2.5369 6.8671 7.7331 7.7331 5.672 4.8059 3.403 3.403 5.135 6.001 1.9264 2.3249 3.732 2 6.001 8.27 2 7.1131 7.7331 8.3531 9.136 8.5991 1 -2 -1 1 2 0.5 -1 -0.5 -0.5 -1 -0.5 0.5 0.5 1 -0.5 -1 -2 -0.19 -1.31 -1.12 1.12 1.12 -1.62 1.1077 0.4174 -2.31 -0.69 1.62 -1.31 2.31 -2 -2.62 -2 -0.81 0.12 6 5 6 5 5 3 9 10 11 12 13 16 7 2 3 14 4 8 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 276 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 6 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E0733800000000000000000000000000000000000000240000000000000000000000001E0010080000083CF18007020802C00600080001101000000000000000000081880000135002008000174000071600970001F070070000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-amino-N-[(2R,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-3-yl]propanamide IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-amino-N-[(2R,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)-3-oxanyl]propanamide IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-amino-<I>N</I>-[(2<I>R</I>,3<I>R</I>,4<I>R</I>,5<I>S</I>,6<I>R</I>)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]propanamide IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-amino-N-[(2R,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]propanamide IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-azanyl-N-[(2R,3R,4R,5S,6R)-6-(hydroxymethyl)-2,4,5-tris(oxidanyl)oxan-3-yl]propanamide IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-amino-N-[(2R,3R,4R,5S,6R)-2,4,5-trihydroxy-6-methylol-tetrahydropyran-3-yl]propionamide InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C9H18N2O6/c1-3(10)8(15)11-5-7(14)6(13)4(2-12)17-9(5)16/h3-7,9,12-14,16H,2,10H2,1H3,(H,11,15)/t3?,4-,5-,6-,7-,9-/m1/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 HKCPYXFUQPLJOF-WMDYQWKBSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2019.06.18 -2.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 250.11648630 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C9H18N2O6 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 250.25 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C(=O)NC1C(C(C(OC1O)CO)O)O)N SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O)O)N Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 145 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 250.11648630 17 6 5 1 0 0 0 0 1 -1