2-amino-4-oxo-4,8-dihydropteridine-6-carbaldehyde

• ChemBase ID: 160097
• Molecular Formular: C7H5N5O2
• Molecular Mass: 191.1469
• Monoisotopic Mass: 191.04432443
• SMILES: n1c(nc2c(c1=O)nc(c[nH]2)C=O)N
• Canonical SMILES: O=Cc1c[nH]c2c(n1)c(=O)nc(n2)N
• InChI: InChI=1S/C7H5N5O2/c8-7-11-5-4(6(14)12-7)10-3(2-13)1-9-5/h1-2H,(H3,8,9,11,12,14)
• InChIKey: LLJAQDVNMGLRBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-oxo-4,8-dihydropteridine-6-carbaldehyde
• IUPAC Traditional name: 2-amino-4-oxo-8H-pteridine-6-carbaldehyde
• Synonyms: 2-Amino-3,4-dihydro-4-oxo-6-pteridinecarboxaldehyde; 2-Amino-4-hydroxy-6-formylpteridine; 2-Amino-4-hydroxypteridine-6-carboxaldehyde; 6-Formylpterin; 2-Amino-6-formylpteridin-4-one

Database IDs

• CAS Number: 712-30-1
• PubChem SID: 162254232
• PubChem CID: 150847

CALCULATED PROPERTIES

• Acid pKa: 7.1374116
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -1.684194
• LogD (pH = 7.4): -2.0619674
• Log P: -1.6751776
• Molar Refractivity: 46.4469 cm^3
• Polarizability: 16.694292 Å^3
• Polar Surface Area: 109.27 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO
• Apperance: Yellow Solid

DETAILS

Toronto Research Chemicals - A609685

pteridine derivative, may act as an inhibitor to enzymes involved in ROS management

REFERENCES

• Goswami, S., et al.: Eur. J. Org. Chem., 9, 1417 (2009)
• Dietzel, U., et al.: J. Biol. Chem., 284, 8768 (2009)