Sodium 5-bromo-4-chloro-1H-indol-3-yl β-D-glucopyranosiduronate (1:1)

C₁₄H₁₂BrClNNaO₇CAS 129541-41-9444.59 g/mol

Open in Covalent MOL file

Acetal Alcohol Aryl halide Carboxylic acid Ether

Properties

Molecular formula: C₁₄H₁₂BrClNNaO₇
Molar mass: 444.59 g/mol
Exact mass: 442.9383 Da
logP: 0.47Crippen estimate
Polar surface area: 132.2 Å²
H-bond donors / acceptors: 5 / 6
Rotatable bonds: 3
Stereocentres: S, S, R, S, Sin SMILES atom order

Identifiers

CAS number

129541-41-9

SMILES

[O-]C(=O)[C@H]1O[C@@H](Oc2c[nH]c3ccc(Br)c(Cl)c23)[C@H](O)[C@@H](O)[C@@H]1O.[Na+]

InChIKey

LGUWKXOPXWJLQX-CYRSAHDMSA-N

InChI

InChI=1S/C14H13BrClNO7.Na/c15-4-1-2-5-7(8(4)16)6(3-17-5)23-14-11(20)9(18)10(19)12(24-14)13(21)22;/h1-3,9-12,14,17-20H,(H,21,22);/t9-,10-,11+,12-,14+;/m0./s1

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

2 names

β-D-Glucopyranosiduronic acid, 5-bromo-4-chloro-1H-indol-3-yl, sodium salt (1:1)
β-D-Glucopyranosiduronic acid, 5-bromo-4-chloro-1H-indol-3-yl, monosodium salt

Work with Sodium 5-bromo-4-chloro-1H-indol-3-yl β-D-glucopyranosiduronate (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

X-Gluc114162-64-065 % similar X-Alpha-Gal107021-38-561 % similar 5-Bromo-4-chloro-1H-indol-3-yl alpha-D-glucopyranoside108789-36-261 % similar 5-Bromo-4-chloro-3-indolyl β-D-glucopyranoside15548-60-461 % similar X-Gal7240-90-661 % similar 5-Bromo-4-chloro-3-indolyl-N-acetyl-beta-D-galactosaminide129572-48-152 % similar 5-Bromo-4-chloro-3-indolyl phosphate disodium salt102185-33-149 % similar 5-Bromo-4-chloro-3-indolyl acetate3252-36-647 % similar

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

Elsewhere

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