5-Bromo-4-chloro-3-indolyl β-D-glucuronide sodiun salt

CAS	370100-64-4
Structure
Synonyms	beta-D-Glucopyranosiduronic acid 5-bromo-4-chloro-1H-indol-3-yl sodium salt hydrate
IUPAC Name	Sodium;(2S,3S,4S,5R,6S)-6-[(5-bromo-4-chloro-1H-indol-3-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylate;trihydrate
Molecular Weight	464.62
Molecular Formula	C14H16BrClNNaO8
Canonical SMILES	C1=CC(=C(C2=C1NC=C2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)[O-])O)O)O)Cl)Br.O.O.O.[Na+]
InChI	InChI=1S/C14H13BrClNO7.Na.3H2O/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);;3*1H2/q;+1;;;/p-1/t9-,10-,11+,12-,14+;;;;/m0..../s1
InChI Key	KSEGXDRRKCCCGG-BTCNKGGSSA-M
Purity	98%
Appearance	Tablet