2-amino-7-(bromomethyl)-4,8-dihydropteridin-4-one hydrobromide

• ChemBase ID: 162979
• Molecular Formular: C7H7Br2N5O
• Molecular Mass: 336.97138
• Monoisotopic Mass: 334.90173387
• SMILES: n1c(nc2c(c1=O)ncc([nH]2)CBr)N.Br
• Canonical SMILES: BrCc1cnc2c([nH]1)nc(nc2=O)N.Br
• InChI: InChI=1S/C7H6BrN5O.BrH/c8-1-3-2-10-4-5(11-3)12-7(9)13-6(4)14;/h2H,1H2,(H3,9,11,12,13,14);1H
• InChIKey: IQJSUANPCAYDFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-7-(bromomethyl)-4,8-dihydropteridin-4-one hydrobromide
• IUPAC Traditional name: 2-amino-7-(bromomethyl)-8H-pteridin-4-one hydrobromide
• Synonyms: 2-Amino-7-(bromomethyl)-4(3H)-pteridinone Hydrobromide; 7-Bromomethylpterine

Database IDs

• CAS Number: 622411-17-0
• PubChem SID: 162257114
• PubChem CID: 71314259

CALCULATED PROPERTIES

• Acid pKa: 8.719529
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.44923607
• LogD (pH = 7.4): -0.4674252
• Log P: -0.44893795
• Molar Refractivity: 53.4643 cm^3
• Polarizability: 19.4744 Å^3
• Polar Surface Area: 92.2 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO
• Apperance: Brown Solid

DETAILS

Toronto Research Chemicals - B685470

Isofolic Acid intermediate.

REFERENCES

• Romier, C., et al.: Biochem. 35, 15734, (1996)
• Kittendorf, J., et al.: Biochem. 40, 14123 (1996)