4-(Bromomethyl)-1-(2,3,4,6-tetra-O-acetylhexopyranosyl)-1H-1,2,3-triazole

HCID 320248

Notes Reactions

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Basic information

CAS: 70380-26-6
Standard SMILES: CC(=O)OCC1OC(n2cc(CBr)nn2)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O
InChIKey: WRLXKHDYECUQBV-UHFFFAOYSA-N
Molecular formula: C17H22BrN3O9
Average molar mass: 492.3 g/mol
Monoisotopic mass: 491.05394

Names & identifiers

Preferred name: 4-(Bromomethyl)-1-(2,3,4,6-tetra-O-acetylhexopyranosyl)-1H-1,2,3-triazole
IUPAC: [3,4,5-triacetyloxy-6-[4-(bromomethyl)triazol-1-yl]oxan-2-yl]methyl acetate

Names & synonyms

70380-26-6NSC266997DTXSID40990572NSC328390NSC3283924-(Bromomethyl)-1-(2,3,4,6-tetra-O-acetylhexopyranosyl)-1H-1,2,3-triazoleNSC-266997NSC-328390NSC-32839279635-39-51H-1,3-Triazole, 4-(bromomethyl)-1-(2,3,4,6-tetra-O-acetyl-.beta.-D-glucopyranosyl)-79635-36-2

Database identifiers

CAS: 70380-26-6、79635-36-2、79635-39-5
PubChem CID: 320248
DTXSID: DTXSID40990572

Properties

Computed structural properties

XLogP: -0.2
Topological polar surface area: 145 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 11
Rotatable bonds: 11
Heavy atoms: 30
Formal charge: 0
Complexity: 664

Related reactions

1 records

New reaction record

HRID 2345475As reactantTraining data from https://doi.org/10.1039/C8SC04228D (10/10)

Compound notes

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