Bendamustine Bis-mercapturic Acid-d6

Analyte Name

Bendamustine Bis-mercapturic Acid-d6

CAS Number

1356930-62-5

Molecular Formula

C26 D6 H31 N5 O8 S2

Molecular Weight

617.768

Accurate Mass

617.246

SMILES

[2H]C([2H])([2H])C(=O)N[C@@H](CSCCN(CCSC[C@H](NC(=O)C([2H])([2H])[2H])C(=O)O)c1ccc2c(c1)nc(CCCC(=O)O)n2C)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

IUPAC

4-[5-[bis[2-[(2R)-2-carboxy-2-[(2,2,2-trideuterioacetyl)amino]ethyl]sulfanylethyl]amino]-1-methylbenzimidazol-2-yl]butanoic acid

SIL Type

Deuterium

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Format

Neat