4-Acetamido-2,4-Didexoy-D-Glycero-Beta-D-Galacto-Octopyranosylphosphonic Acid

Status : experimental

Chemical Classification

This compound belongs to the class of organic compounds known as oxanes. These are compounds containing an oxane (tetrahydropyran) ring, which is a six-member saturated aliphatic heterocycle with one oxygen atom and five carbon atoms.

Oxanes

Organic compounds

Organoheterocyclic compounds

Oxanes

Calculated Property

kind Value Source
logP -2.4 ALOGPS
logS -1 ALOGPS
Water Solubility 2.98e+01 g/l ALOGPS
logP -4.6 ChemAxon
IUPAC Name [(2S,4R,5S,6R)-5-acetamido-4-hydroxy-6-[(1R,2S)-1,2,3-trihydroxypropyl]oxan-2-yl]phosphonic acid ChemAxon
Traditional IUPAC Name (2S,4R,5S,6R)-5-acetamido-4-hydroxy-6-[(1R,2S)-1,2,3-trihydroxypropyl]oxan-2-ylphosphonic acid ChemAxon
Molecular Weight 329.2409 ChemAxon
Monoisotopic Weight 329.087567755 ChemAxon
SMILES CC(=O)N[C@H]1[C@H](O)C[C@@H](O[C@H]1[C@H](O)[C@@H](O)CO)P(O)(O)=O ChemAxon
Molecular Formula C10H20NO9P ChemAxon
InChI InChI=1S/C10H20NO9P/c1-4(13)11-8-5(14)2-7(21(17,18)19)20-10(8)9(16)6(15)3-12/h5-10,12,14-16H,2-3H2,1H3,(H,11,13)(H2,17,18,19)/t5-,6+,7+,8+,9-,10-/m1/s1 ChemAxon
InChIKey InChIKey=QITAGYVZDNZULE-JPZACNAASA-N ChemAxon
Polar Surface Area (PSA) 176.78 ChemAxon
Refractivity 66.82 ChemAxon
Polarizability 29.01 ChemAxon
Rotatable Bond Count 5 ChemAxon
H Bond Acceptor Count 9 ChemAxon
H Bond Donor Count 7 ChemAxon
pKa (strongest acidic) 1.3 ChemAxon
pKa (strongest basic) -0.39 ChemAxon
Physiological Charge -1 ChemAxon
Number of Rings 1 ChemAxon
Bioavailability 1 ChemAxon
Rule of Five 0 ChemAxon
Ghose Filter 0 ChemAxon
MDDR-Like Rule 0 ChemAxon

Target within organism

  • Sialidase : in Salmonella typhimurium (strain LT2 / SGSC1412 / ATCC 700720)