2-amino-1,4-dihydropteridin-4-one

• ChemBase ID: 129174
• Molecular Formular: C6H5N5O
• Molecular Mass: 163.1368
• Monoisotopic Mass: 163.04940981
• SMILES: O=c1nc([nH]c2nccnc12)N
• Canonical SMILES: Nc1nc(=O)c2c([nH]1)nccn2
• InChI: InChI=1S/C6H5N5O/c7-6-10-4-3(5(12)11-6)8-1-2-9-4/h1-2H,(H3,7,9,10,11,12)
• InChIKey: HNXQXTQTPAJEJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-1,4-dihydropteridin-4-one
• IUPAC Traditional name: pterin
• Synonyms: Pteridoxamine; Pterine; 4-Oxopterin; 2-Amino-4-pteridone; 2-Amino-4-hydroxypteridine; 2-Amino-4-oxopteridine; 2-aminopteridin-4-ol; 2-Amino-4-pteridinol; Pterin

Database IDs

• CAS Number: 2236-60-4
• PubChem SID: 162223471
• PubChem CID: 73000
• CHEBI ID: 44992
• CHEMBL: 278009
• Chemspider ID: 65806
• Wikipedia Title: Pterin

CALCULATED PROPERTIES

• Acid pKa: 7.644558
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.44331193
• LogD (pH = 7.4): -0.62395716
• Log P: -0.44036457
• Molar Refractivity: 41.383 cm^3
• Polarizability: 14.656433 Å^3
• Polar Surface Area: 93.26 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true