2-((3-(Acetylamino)-5-(acetylmethylamino)-2,4,6-triiodobenzoyl)amino)-2-deoxy-D-glucose

HCID 342467

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Basic information

Standard SMILES: CC(=O)Nc1c(I)c(C(=O)NC2C(O)OC(CO)C(O)C2O)c(I)c(N(C)C(C)=O)c1I
InChIKey: BAQCROVBDNBEEB-UHFFFAOYSA-N
Molecular formula: C18H22I3N3O8
Average molar mass: 789.1 g/mol
Monoisotopic mass: 788.8541

Overview

2-({3-Acetamido-5-[acetyl(methyl)amino]-2,4,6-triiodobenzoyl}amino)-2-deoxyhexopyranose is a N-acyl-hexosamine.

Names & identifiers

Preferred name: 2-((3-(Acetylamino)-5-(acetylmethylamino)-2,4,6-triiodobenzoyl)amino)-2-deoxy-D-glucose
IUPAC: 3-acetamido-5-[acetyl(methyl)amino]-2,4,6-triiodo-N-[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]benzamide

Names & synonyms

2-((3-(Acetylamino)-5-(acetylmethylamino)-2,4,6-triiodobenzoyl)amino)-2-deoxy-D-glucoseDTXSID70860456CHEBI:189201HMS3373J14NSC379419AKOS024370375NSC-3794193-acetamido-5-[acetyl(methyl)amino]-2,4,6-triiodo-N-[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]benzamideST510059552-({3-Acetamido-5-[acetyl(methyl)amino]-2,4,6-triiodobenzoyl}amino)-2-deoxyhexopyranose2-[3-Acetamido-2,4,6-triiodo-5-(N-methylacetamido)benzamido]-2-deoxyhexopyranose2-{3-Acetamido-5-[acetyl(methyl)amino]-2,4,6-triiodobenzamido}-2-deoxyhexopyranose

Show more names

3-Acetamido-5-[acetyl(methyl)amino]-2,4,6-triiodo-N-[(2R,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]benzamideN-(5-(acetylamino)-2,4,6-triiodo-3-{N-[2,4,5-trihydroxy-6-(hydroxymethyl)(2H-3 ,4,5,6-tetrahydropyran-3-yl)]carbamoyl}phenyl)-N-methylacetamide

Database identifiers

PubChem CID: 342467
DTXSID: DTXSID70860456

Properties

Computed structural properties

XLogP: -0.4
Topological polar surface area: 169 Å²
Hydrogen bond donors: 6
Hydrogen bond acceptors: 8
Rotatable bonds: 5
Heavy atoms: 32
Formal charge: 0
Complexity: 719

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Compound notes

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