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Bendamustine bis-mercapturic acid-[d6]

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General Information
Catalog: BLP-013779
CAS: 1356930-62-5
Molecular Formula: C26H31D6N5O8S2
Molecular Weight: 617.77

Chemical Structure

Description	Bendamustine bis-mercapturic acid-[d6] is the labelled analogue of Bendamustine bis-mercapturic acid, which is a metabolite of Bendamustine.
Synonyms	Bendamustine bis-mercapturic acid-d6; 5-[Bis[2-[[(2R)-2-(acetylamino)-2-carboxyethyl]thio]ethyl]amino]-1-methyl-1H-benzimidazole-2-butanoic Acid-d6
IUPAC Name	4-[5-[bis[2-[(2R)-2-carboxy-2-[(2,2,2-trideuterioacetyl)amino]ethyl]sulfanylethyl]amino]-1-methylbenzimidazol-2-yl]butanoic acid
Related CAS	956344-34-6 (unlabelled)
Canonical SMILES	CC(=O)NC(CSCCN(CCSCC(C(=O)O)NC(=O)C)C1=CC2=C(C=C1)N(C(=N2)CCCC(=O)O)C)C(=O)O
InChI	InChI=1S/C26H37N5O8S2/c1-16(32)27-20(25(36)37)14-40-11-9-31(10-12-41-15-21(26(38)39)28-17(2)33)18-7-8-22-19(13-18)29-23(30(22)3)5-4-6-24(34)35/h7-8,13,20-21H,4-6,9-12,14-15H2,1-3H3,(H,27,32)(H,28,33)(H,34,35)(H,36,37)(H,38,39)/t20-,21-/m0/s1/i1D3,2D3
InChI Key	YSTNDPUOARKGRL-GFRDMBKQSA-N