CAS
956320-62-0 Purity
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956320-62-0 Purity
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Bendamustine bis-mercapturic acid
CAS
956344-34-6
Catalog Number
ACM956344346
Category
Other Products
Molecular Weight
611.73
Molecular Formula
C26H37N5O8S2
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Specification
Synonyms
5-[Bis[2-[[(2R)-2-(acetylamino)-2-carboxyethyl]thio]ethyl]amino]-1-methyl-1H-benzimidazole-2-butanoic Acid;
IUPAC Name
4-[5-[bis[2-[(2R)-2-acetamido-2-carboxyethyl]sulfanylethyl]amino]-1-methylbenzimidazol-2-yl]butanoic acid
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 Key
YSTNDPUOARKGRL-SFTDATJTSA-N
Exact Mass
611.20800
H-Bond Acceptor
12
H-Bond Donor
5
What is the molecular formula of Bendamustine bis-mercapturic acid?
The molecular formula of Bendamustine bis-mercapturic acid is C26H37N5O8S2.
What are the synonyms for Bendamustine bis-mercapturic acid?
The synonyms for Bendamustine bis-mercapturic acid include:
956344-34-6
4-[5-[bis[2-[(2R)-2-acetamido-2-carboxyethyl]sulfanylethyl]amino]-1-methylbenzimidazol-2-yl]butanoic acid
(4R,14R)-14-Acetamido-4-carboxy-9-[2-(3-carboxypropyl)-1-methyl-1H-benzimidazol-5-yl]-2-oxo-6,12-dithia-3,9-diazapentadecan-15-oic acid (non-preferred name)
What is the molecular weight of Bendamustine bis-mercapturic acid?
The molecular weight of Bendamustine bis-mercapturic acid is 611.7 g/mol.
What is the IUPAC name of Bendamustine bis-mercapturic acid?
The IUPAC name of Bendamustine bis-mercapturic acid is 4-[5-[bis[2-[(2R)-2-acetamido-2-carboxyethyl]sulfanylethyl]amino]-1-methylbenzimidazol-2-yl]butanoic acid.
What is the InChI of Bendamustine bis-mercapturic acid?
The InChI of Bendamustine bis-mercapturic acid is 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.
What is the InChIKey of Bendamustine bis-mercapturic acid?
The InChIKey of Bendamustine bis-mercapturic acid is YSTNDPUOARKGRL-SFTDATJTSA-N.
What is the canonical SMILES of Bendamustine bis-mercapturic acid?
The canonical SMILES of Bendamustine bis-mercapturic acid is 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.
How many hydrogen bond donor counts does Bendamustine bis-mercapturic acid have?
Bendamustine bis-mercapturic acid has 5 hydrogen bond donor counts.
How many hydrogen bond acceptor counts does Bendamustine bis-mercapturic acid have?
Bendamustine bis-mercapturic acid has 12 hydrogen bond acceptor counts.
What is the topological polar surface area of Bendamustine bis-mercapturic acid?
The topological polar surface area of Bendamustine bis-mercapturic acid is 242 Å2.
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