Status : experimental

Chemical Classification

This compound belongs to the class of organic compounds known as pterins and derivatives. These are polycyclic aromatic compounds containing a pterin moiety, which consist of a pteridine ring bearing a ketone and an amine group to form 2-aminopteridin-4(3H)-one.

Pterins and derivatives

Organic compounds

Organoheterocyclic compounds

Pteridines and derivatives

Pterins and derivatives

Calculated Property

kind Value Source
logP -1.7 ALOGPS
logS -1.9 ALOGPS
Water Solubility 2.47e+00 g/l ALOGPS
logP -1.9 ChemAxon
IUPAC Name 2-amino-6-(hydroxymethyl)-3,4,7,8-tetrahydropteridin-4-one ChemAxon
Traditional IUPAC Name 2-amino-6-(hydroxymethyl)-7,8-dihydro-3H-pteridin-4-one ChemAxon
Molecular Weight 195.1787 ChemAxon
Monoisotopic Weight 195.075624557 ChemAxon
SMILES NC1=NC2=C(N=C(CO)CN2)C(=O)N1 ChemAxon
Molecular Formula C7H9N5O2 ChemAxon
InChI InChI=1S/C7H9N5O2/c8-7-11-5-4(6(14)12-7)10-3(2-13)1-9-5/h13H,1-2H2,(H4,8,9,11,12,14) ChemAxon
Polar Surface Area (PSA) 112.1 ChemAxon
Refractivity 57.86 ChemAxon
Polarizability 18.4 ChemAxon
Rotatable Bond Count 1 ChemAxon
H Bond Acceptor Count 6 ChemAxon
H Bond Donor Count 4 ChemAxon
pKa (strongest acidic) 10.91 ChemAxon
pKa (strongest basic) 3.9 ChemAxon
Physiological Charge 0 ChemAxon
Number of Rings 2 ChemAxon
Bioavailability 1 ChemAxon
Rule of Five 1 ChemAxon
Ghose Filter 0 ChemAxon
MDDR-Like Rule 0 ChemAxon

Target within organism

  • 2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase : in Escherichia coli (strain K12)
  • Dihydroneopterin aldolase : in Staphylococcus aureus