4-amino-5,6,7,8-tetrahydropteridin-6-one

• ChemBase ID: 276810
• Molecular Formular: C6H7N5O
• Molecular Mass: 165.15268
• Monoisotopic Mass: 165.06505987
• SMILES: c12NC(=O)CNc1ncnc2N
• Canonical SMILES: O=C1CNc2c(N1)c(N)ncn2
• InChI: InChI=1S/C6H7N5O/c7-5-4-6(10-2-9-5)8-1-3(12)11-4/h2H,1H2,(H,11,12)(H3,7,8,9,10)
• InChIKey: YUQUSOOYHVXSFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-5,6,7,8-tetrahydropteridin-6-one
• IUPAC Traditional name: 4-amino-7,8-dihydro-5H-pteridin-6-one
• Synonyms: 4-amino-5,6,7,8-tetrahydropteridin-6-one

Database IDs

• MDL Number: MFCD18785336
• PubChem SID: 164332720
• PubChem CID: 54594358

CALCULATED PROPERTIES

• Acid pKa: 11.046375
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.3165774
• LogD (pH = 7.4): -1.2523627
• Log P: -1.178458
• Molar Refractivity: 46.5474 cm^3
• Polarizability: 15.072558 Å^3
• Polar Surface Area: 92.93 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.394

Product Information

• Purity: 95%