2-amino-3,4-dihydropteridin-4-one

• ChemBase ID: 185106
• Molecular Formular: C6H5N5O
• Molecular Mass: 163.1368
• Monoisotopic Mass: 163.04940981
• SMILES: n1c([nH]c(=O)c2c1nccn2)N
• Canonical SMILES: Nc1nc2nccnc2c(=O)[nH]1
• 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-3,4-dihydropteridin-4-one
• IUPAC Traditional name: 2-amino-4-oxopteridine

Database IDs

• PubChem SID: 164241016
• PubChem CID: 73000

CALCULATED PROPERTIES

• Acid pKa: 10.00298
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.95801485
• LogD (pH = 7.4): -0.9589321
• Log P: -0.9579754
• Molar Refractivity: 41.8164 cm^3
• Polarizability: 14.468888 Å^3
• Polar Surface Area: 93.26 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds