N-Acetylgalactosamine 6-O-2-aminoethylphosphonate
Basic information
- CAS
139039-73-9- Standard SMILES
CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](COP(=O)(O)CCN)O[C@@H]1O- InChIKey
WNLHTZSXBJOPST-SPFKKGSWSA-N- Molecular formula
- C10H21N2O8P
- Average molar mass
- 328.26 g/mol
- Monoisotopic mass
- 328.10355263
Overview
found in a triphosphonoglycosphingolipid named F-21 found in the nervous system of Aplysia kurodai
Names & identifiers
- Preferred name
- N-Acetylgalactosamine 6-O-2-aminoethylphosphonate
- IUPAC
- [(2R,3R,4R,5R,6S)-5-acetamido-3,4,6-trihydroxyoxan-2-yl]methoxy-(2-aminoethyl)phosphinic acid
- English name
- N-acetylgalactosamine 6-O-2-aminoethylphosphonate
- Molecular formula
- C10H21N2O8P
- Molecular weight
- 328.26
Names & synonyms
NafaepN-Acetylgalactosamine 6-O-2-aminoethylphosphonate139039-73-9RefChem:162715[(2R,3R,4R,5R,6S)-5-acetamido-3,4,6-trihydroxyoxan-2-yl]methoxy-(2-aminoethyl)phosphinic acidDTXSID709302896-O-[(2-Aminoethyl)(hydroxy)phosphoryl]-2-deoxy-2-[(1-hydroxyethylidene)amino]hexopyranosealpha-D-Galactopyranose, 2-(acetylamino)-2-deoxy-, 6-(hydrogen(2-aminoethyl)phsophonate)6-O-[(2-Aminoethyl)(hydroxy)phosphoryl]-2-deoxy-2-[(1-hydroxyethylidene)amino]-alpha-D-galactopyranoseα-D-Galactopyranose, 2-(acetylamino)-2-deoxy-, 6-[hydrogen (2-aminoethyl)phosphonate] (9CI)
Database identifiers
- CAS
139039-73-9- PubChem CID
- 3035693
- DTXSID
DTXSID70930289
Properties
Computed structural properties
- XLogP
- -7
- Topological polar surface area
- 172 Ų
- Hydrogen bond donors
- 6
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 6
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 409
Physicochemical properties
- Density
- 1.52 · 1.52±0.1 g/cm3(Predicted)
- pka
- 1.87 · 1.87±0.10(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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