α-Neuraminic acid, N-acetyl-2-O-(5-bromo-4-chloro-1H-indol-3-yl)-, sodium salt (1:1)

C19H21BrClN2NaO9CAS 160369-85-7559.73 g/mol

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OHNOHONHBrClO−OOOHOHHONa+
AcetalAlcoholAryl halideCarboxylic acidEther

Properties

Molecular formula
C19H21BrClN2NaO9
Molar mass
559.73 g/mol
Exact mass
558.0017 Da
logP
0.57Crippen estimate
Polar surface area
185.1 Ų
H-bond donors / acceptors
7 / 8
Rotatable bonds
7
Stereocentres
R, S, S, R, R, Rin SMILES atom order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless.

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Identifiers

CAS number
160369-85-7
SMILES
CC(=O)N[C@@H]1[C@@H](O)C[C@](Oc2c[nH]c3ccc(Br)c(Cl)c23)(C([O-])=O)O[C@H]1[C@H](O)[C@H](O)CO.[Na+]
InChI

The InChI we hold for this record describes the parent acid and the metal separately rather than the salt above, so it is not shown here.

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Names and synonyms

2 names
  • D-Glycero-α-D-galacto-2-Nonulopyranosidonic acid, 5-bromo-4-chloro-1H-indol-3-yl 5-(acetylamino)-3,5-dideoxy-, monosodium salt
  • α-Neuraminic acid, N-acetyl-2-O-(5-bromo-4-chloro-1H-indol-3-yl)-, monosodium salt

Work with α-Neuraminic acid, N-acetyl-2-O-(5-bromo-4-chloro-1H-indol-3-yl)-, sodium salt (1:1)

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

5-Bromo-4-chloro-3-indolyl-N-acetyl-beta-D-galactosaminide129572-48-155 % similar 5-Bromo-4-chloro-1H-indol-3-yl 2-deoxy-2-((1-hydroxyethylidene)amino)hexopyranoside4264-82-855 % similar Sodium 5-bromo-4-chloro-1H-indol-3-yl β-D-glucopyranosiduronate (1:1)129541-41-944 % similar X-Alpha-Gal107021-38-540 % similar 5-Bromo-4-chloro-1H-indol-3-yl alpha-D-glucopyranoside108789-36-240 % similar 5-Bromo-4-chloro-3-indolyl beta-D-glucopyranoside15548-60-440 % similar X-Gal7240-90-640 % similar 5-Bromo-4-chloro-3-indolyl phosphate disodium salt102185-33-138 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

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Elsewhere

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