2-amino-7-methyl-4,8-dihydropteridin-4-one

• ChemBase ID: 174551
• Molecular Formular: C7H7N5O
• Molecular Mass: 177.16338
• Monoisotopic Mass: 177.06505987
• SMILES: n1c(nc2c(c1=O)ncc([nH]2)C)N
• Canonical SMILES: Nc1nc(=O)c2c(n1)[nH]c(cn2)C
• InChI: InChI=1S/C7H7N5O/c1-3-2-9-4-5(10-3)11-7(8)12-6(4)13/h2H,1H3,(H3,8,10,11,12,13)
• InChIKey: PCUYCAHGIFPOSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-7-methyl-4,8-dihydropteridin-4-one
• IUPAC Traditional name: 2-amino-7-methyl-8H-pteridin-4-one
• Synonyms: 2-Amino-7-methyl-4(3H)-pteridinone; 2-Amino-7-methyl-4(1H)-pteridinone; NSC 24512; 7-Methylpterin

Database IDs

• CAS Number: 13040-58-9
• PubChem SID: 164230461
• PubChem CID: 5355063

CALCULATED PROPERTIES

• Acid pKa: 9.612733
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.94225615
• LogD (pH = 7.4): -0.9445314
• Log P: -0.9421151
• Molar Refractivity: 45.8861 cm^3
• Polarizability: 16.536 Å^3
• Polar Surface Area: 92.2 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol
• Apperance: Yellow Solid

DETAILS

Toronto Research Chemicals - M337900

Pterin metabolite.

REFERENCES

• White, R., et al.: J. Bacteriol., 173, 1987 (1991)
• Lipscomb, J., et al.: Drug Chem. Toxicol., 20, 281 (1991)