439454 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 8 8 8 8 8 7 7 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 2 2 3 3 4 4 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 13 13 14 15 15 15 11 12 9 26 10 27 13 28 14 8 14 23 12 24 25 9 12 16 10 17 11 18 13 19 20 21 22 15 29 30 31 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 8 6 12 9 16 2 1 9 2 10 8 17 2 1 10 3 9 11 18 1 1 11 1 10 13 19 1 1 12 1 7 8 20 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 4.269 4.269 2.5369 2.5369 5.135 6.001 6.001 5.135 4.269 3.403 3.403 5.135 2.5369 6.001 6.8671 5.672 4.8059 3.403 3.403 5.135 1.9264 2.3249 6.538 6.001 6.538 3.732 2 2 6.5571 7.404 7.1771 1.095 -1.905 -0.905 2.095 -2.405 -0.905 1.095 -0.405 -0.905 -0.405 0.595 0.595 1.095 -1.905 -2.405 -0.095 -1.215 -1.025 1.215 1.215 1.2027 0.5124 -0.595 1.715 0.785 -2.215 -0.595 2.405 -2.9419 -2.715 -1.8681 6 5 6 5 5 8 9 10 11 12 6 2 3 13 7 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 237 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E0733800000000000000000000000000000000000000240000000000000000000000001E0010080000083CE18006020002C006000800011010000000000000000000800800010350020080001F4000071600930001F050030000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[(2R,3R,4R,5S,6R)-2-amino-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-3-yl]acetamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[(2R,3R,4R,5S,6R)-2-amino-4,5-dihydroxy-6-(hydroxymethyl)-3-oxanyl]acetamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 <I>N</I>-[(2<I>R</I>,3<I>R</I>,4<I>R</I>,5<I>S</I>,6<I>R</I>)-2-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[(2R,3R,4R,5S,6R)-2-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[(2R,3R,4R,5S,6R)-2-azanyl-6-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-3-yl]ethanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[(2R,3R,4R,5S,6R)-2-amino-4,5-dihydroxy-6-methylol-tetrahydropyran-3-yl]acetamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C8H16N2O5/c1-3(12)10-5-7(14)6(13)4(2-11)15-8(5)9/h4-8,11,13-14H,2,9H2,1H3,(H,10,12)/t4-,5-,6-,7-,8-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 MCGXOCXFFNKASF-FMDGEEDCSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 -2 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 220.10592162 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C8H16N2O5 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 220.22 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(=O)NC1C(C(C(OC1N)CO)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1N)CO)O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 125 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 220.10592162 15 5 5 0 0 0 0 0 1 -1