6,7-dihydroxy-3,4-dihydropteridin-4-one

• ChemBase ID: 189326
• Molecular Formular: C6H4N4O3
• Molecular Mass: 180.12096
• Monoisotopic Mass: 180.02834001
• SMILES: c12c(nc(c(n1)O)O)nc[nH]c2=O
• Canonical SMILES: Oc1nc2c(nc1O)nc[nH]c2=O
• InChI: InChI=1S/C6H4N4O3/c11-4-2-3(7-1-8-4)10-6(13)5(12)9-2/h1H,(H,9,12)(H2,7,8,10,11,13)
• InChIKey: HMMIQMIGJAIOAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,7-dihydroxy-3,4-dihydropteridin-4-one
• IUPAC Traditional name: 6,7-dihydroxy-3H-pteridin-4-one

Database IDs

• PubChem SID: 164245236
• PubChem CID: 592254

CALCULATED PROPERTIES

• Acid pKa: 8.782339
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -0.14871417
• LogD (pH = 7.4): -0.16432679
• Log P: -0.14851078
• Molar Refractivity: 43.1159 cm^3
• Polarizability: 14.700812 Å^3
• Polar Surface Area: 107.7 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds