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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Acetal Alcohol Aryl halide Carboxylic acid Ether

Properties

Molecular formula: C₁₉H₂₁BrClN₂NaO₉
Molar mass: 559.73 g/mol
Exact mass: 558.0017 Da
logP: 0.57Crippen estimate
Polar surface area: 185.1 Å²
H-bond donors / acceptors: 7 / 8
Rotatable bonds: 7
Stereocentres: R, S, S, R, R, Rin SMILES atom order

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+]

InChIKey

IZESFRHTHSKBEU-GNZCRVNMSA-N

InChI

InChI=1S/C19H22BrClN2O9.Na/c1-7(25)23-15-10(26)4-19(18(29)30,32-17(15)16(28)11(27)6-24)31-12-5-22-9-3-2-8(20)14(21)13(9)12;/h2-3,5,10-11,15-17,22,24,26-28H,4,6H2,1H3,(H,23,25)(H,29,30);/t10-,11+,15+,16+,17+,19+;/m0./s1

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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 Sodium 5-bromo-4-chloro-1H-indol-3-yl β-D-glucopyranosiduronate (1:1)129541-41-944 % similar 5-Bromo-4-chloro-3-indolyl β-D-glucopyranoside15548-60-440 % similar X-Gal7240-90-640 % similar 5-Bromo-4-chloro-3-indolyl phosphate disodium salt102185-33-138 % similar 5-Bromo-4-chloro-3-indolyl acetate3252-36-638 % similar X-Gluc114162-64-037 % similar 5-Bromo-4-chloro-3-indolyl phosphate P-toluidine salt6578-06-931 % similar

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

Elsewhere

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