chempirical

2-Amino-2-deoxy-1,3,4,6-tetra-O-acetyl-β,D-glucopyranose hydrochloride

C14H22ClNO9CAS 10034-20-5383.78 g/mol

Open in Covalent MOL file
OOOOONH2OOOOHCl
AcetalEsterEtherPrimary amine

Properties

Molecular formula
C14H22ClNO9
Molar mass
383.78 g/mol
Exact mass
383.0983 Da
Melting point
230 °C (decomposes)
logP
-0.55Crippen estimate
Polar surface area
140.4 Ų
H-bond donors / acceptors
1 / 10
Rotatable bonds
5
Stereocentres
R, S, R, R, Sin SMILES atom order

Identifiers

CAS number
10034-20-5
SMILES
CC(=O)OC[C@H]1O[C@@H](OC(C)=O)[C@H](N)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.Cl
InChIKey
BQLUYAHMYOLHBX-XAWYEFCRSA-N
InChI
InChI=1S/C14H21NO9.ClH/c1-6(16)20-5-10-12(21-7(2)17)13(22-8(3)18)11(15)14(24-10)23-9(4)19;/h10-14H,5,15H2,1-4H3;1H/t10-,11-,12-,13-,14-;/m1./s1

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Names and synonyms

6 names
  • β-D-Glucopyranose, 2-amino-2-deoxy-, 1,3,4,6-tetraacetate, hydrochloride (1:1)
  • Glucopyranose, 2-amino-2-deoxy-, 1,3,4,6-tetraacetate, hydrochloride, β-D-
  • β-D-Glucopyranose, 2-amino-2-deoxy-, 1,3,4,6-tetraacetate, hydrochloride
  • NSC 82044
  • 1,3,4,6-Tetra-O-acetyl-β-D-glucosamine hydrochloride
  • 1,3,4,6-Tetra-O-acetyl-2-amino-2-deoxy-β-D-glucopyranose hydrochloride

Work with 2-Amino-2-deoxy-1,3,4,6-tetra-O-acetyl-β,D-glucopyranose hydrochloride

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

1,2,3,5-Tetra-O-acetyl-β-D-ribofuranose13035-61-571 % similar 1,2,3,5-Tetra-O-acetyl--L-ribofuranose144490-03-971 % similar Penta-O-acetyl-α-D-galactopyranose4163-59-169 % similar β-D-Galactose pentaacetate4163-60-469 % similar α-D-Mannose pentaacetate4163-65-969 % similar Penta-O-acetyl-α-D-glucopyranose604-68-269 % similar β-D-Glucose pentaacetate604-69-369 % similar Glucose pentaacetate83-87-469 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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