Tetraacetylglucosamine mustard

HCID 92556

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Basic information

CAS: 56879-48-2
Standard SMILES: CC(=O)OCC1OC(OC(C)=O)[C@H](N(CCCl)CCCl)C(OC(C)=O)[C@@H]1OC(C)=O
InChIKey: IBVNNVNKILNDQJ-NRXNZLANSA-N
Molecular formula: C18H27Cl2NO9
Average molar mass: 472.3 g/mol
Monoisotopic mass: 471.1062868

Overview

structure

Names & identifiers

Preferred name: Tetraacetylglucosamine mustard
IUPAC: [(3S,5R)-3,4,6-triacetyloxy-5-[bis(2-chloroethyl)amino]oxan-2-yl]methyl acetate

Names & synonyms

Tetraacetylglucosamine mustard1,3,4,6-Tetra-O-acetyl-2-(di-2-chloroethyl)amino-2-deoxy-D-glucopyranose56879-48-2RefChem:188360NSC-344281BRN 00991722-Deoxy-2-(di-2-chloroethyl)amino-1,3,4,6-tetraacetoxy-D-glucopyranose4-18-00-07550 (Beilstein Handbook Reference)Glucopyranose, 2-deoxy-2-(di-2-chloroethyl)amino-1,3,4,6-tetraacetoxy-, D-

Database identifiers

CAS: 56879-48-2
PubChem CID: 92556

Properties

Computed structural properties

XLogP: 2
Topological polar surface area: 118 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 10
Rotatable bonds: 14
Heavy atoms: 30
Formal charge: 0
Complexity: 612

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