71433528 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 16 8 8 8 8 8 8 8 8 8 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 1 2 2 3 3 4 4 5 5 6 7 8 11 11 11 12 12 12 13 13 14 14 15 15 16 17 17 18 19 19 19 6 8 9 10 15 16 12 28 14 29 16 30 17 18 34 13 18 27 13 14 20 16 21 15 22 17 23 24 25 26 19 31 32 33 1 1 2 2 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 12 3 14 13 20 2 1 13 11 12 16 21 1 1 14 4 12 15 22 1 1 15 2 14 17 23 3 1 16 2 5 13 24 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 32 33 34 2.866 5.4641 5.4641 3.732 7.1962 3.732 8.0622 2 3.366 2.366 7.1962 5.4641 6.3301 4.5981 4.5981 6.3301 3.732 8.0622 8.9282 6.001 6.8671 4.5981 4.5981 6.3301 3.1215 3.52 7.1962 4.9272 3.1951 7.1962 8.6182 9.4651 9.2382 2 1.845 0.345 -2.655 -1.655 0.345 1.345 -0.155 2.345 2.711 0.979 -1.655 -1.655 -1.155 -1.155 -0.155 -0.155 0.345 -1.155 -1.655 -1.965 -0.845 -1.775 0.465 0.465 0.4527 -0.2376 -2.275 -2.965 -1.345 0.965 -2.1919 -1.965 -1.1181 2.965 5 5 6 3 5 12 13 14 15 16 3 11 4 17 5 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 418 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 9 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 5 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 00000371C0723C00400000000000000000000000000000000000240000000000000000000000001E0010080000083CF18007020802C00680080001101030000000000000000080080000131002008000074000071600970001F070070000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 [(3S,4R,5S,6R)-5-acetamido-3,4,6-trihydroxy-tetrahydropyran-2-yl]methyl hydrogen sulfate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 sulfuric acid [(3S,4R,5S,6R)-5-acetamido-3,4,6-trihydroxy-2-oxanyl]methyl ester IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 [(3<I>S</I>,4<I>R</I>,5<I>S</I>,6<I>R</I>)-5-acetamido-3,4,6-trihydroxyoxan-2-yl]methyl hydrogen sulfate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 [(3S,4R,5S,6R)-5-acetamido-3,4,6-trihydroxyoxan-2-yl]methyl hydrogen sulfate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 [(3S,4R,5S,6R)-5-acetamido-3,4,6-tris(oxidanyl)oxan-2-yl]methyl hydrogen sulfate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 sulfuric acid [(3S,4R,5S,6R)-5-acetamido-3,4,6-trihydroxy-tetrahydropyran-2-yl]methyl ester InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C8H15NO9S/c1-3(10)9-5-7(12)6(11)4(18-8(5)13)2-17-19(14,15)16/h4-8,11-13H,2H2,1H3,(H,9,10)(H,14,15,16)/t4?,5-,6+,7+,8+/m0/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 WJFVEEAIYIOATH-XUQKIGAKSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 -3.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 301.04675223 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C8H15NO9S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 301.27 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC(=O)NC1C(C(C(OC1O)COS(=O)(=O)O)O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC(=O)N[C@H]1[C@H]([C@@H](C(O[C@H]1O)COS(=O)(=O)O)O)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 171 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 301.04675223 19 5 4 1 0 0 0 0 1 -1