{1-[(3-Hydroxy-Methyl-5-Phosphonooxy-Methyl-Pyridin-4-Ylmethyl)-Amino]-Ethyl}-Phosphonic Acid

Status : experimental

Chemical Classification

This compound belongs to the class of organic compounds known as pyridoxamines. These are pyridoxal derivatives in which the pyridoxal moiety is substituted at position 2 by an amine.

Pyridoxamines

Organic compounds

Organoheterocyclic compounds

Pyridines and derivatives

Pyridoxamines

Calculated Property

kind Value Source
logP -0.7 ALOGPS
logS -1.9 ALOGPS
Water Solubility 3.98e+00 g/l ALOGPS
logP -4.9 ChemAxon
IUPAC Name [(1S)-1-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]ethyl]phosphonic acid ChemAxon
Traditional IUPAC Name (1S)-1-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]ethylphosphonic acid ChemAxon
Molecular Weight 356.206 ChemAxon
Monoisotopic Weight 356.053838586 ChemAxon
SMILES C[C@@H](NCC1=C(O)C(C)=NC=C1COP(O)(O)=O)P(O)(O)=O ChemAxon
Molecular Formula C10H18N2O8P2 ChemAxon
InChI InChI=1S/C10H18N2O8P2/c1-6-10(13)9(4-12-7(2)21(14,15)16)8(3-11-6)5-20-22(17,18)19/h3,7,12-13H,4-5H2,1-2H3,(H2,14,15,16)(H2,17,18,19)/t7-/m0/s1 ChemAxon
InChIKey InChIKey=WHDCJKAOZPBUAY-ZETCQYMHSA-N ChemAxon
Polar Surface Area (PSA) 169.44 ChemAxon
Refractivity 76.74 ChemAxon
Polarizability 30.62 ChemAxon
Rotatable Bond Count 7 ChemAxon
H Bond Acceptor Count 9 ChemAxon
H Bond Donor Count 6 ChemAxon
pKa (strongest acidic) -0.6 ChemAxon
pKa (strongest basic) 8.79 ChemAxon
Physiological Charge -3 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

  • Alanine racemase : in Geobacillus stearothermophilus