2-fluoro-9H-purin-6-amine

• ChemBase ID: 11930
• Molecular Formular: C5H4FN5
• Molecular Mass: 153.1171632
• Monoisotopic Mass: 153.04507337
• SMILES: [nH]1cnc2c(N)nc(nc12)F
• Canonical SMILES: Fc1nc(N)c2c(n1)[nH]cn2
• InChI: InChI=1S/C5H4FN5/c6-5-10-3(7)2-4(11-5)9-1-8-2/h1H,(H3,7,8,9,10,11)
• InChIKey: WKMPTBDYDNUJLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-9H-purin-6-amine; 2-fluoro-7H-purin-6-amine
• IUPAC Traditional name: 2-fluoro-9H-purin-6-amine; 2-fluoro-7H-purin-6-amine
• Synonyms: 2-Fluoroadenine; 2-Fluoro-9H-purin-6-amine; 2-Fluoro-1H-purin-6-amine; 2-Fluoro-adenine; 2-Fluoro-6-aminopurine; NSC 27364; 2-Fluoroadenine; 2-Fluoro-9H-purin-6-amine

Database IDs

• CAS Number: 700-49-2
• MDL Number: MFCD01940409
• PubChem SID: 160975237
• PubChem CID: 12790

CALCULATED PROPERTIES

• Acid pKa: 10.238186
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.047381554
• LogD (pH = 7.4): 0.04692387
• Log P: 0.04749087
• Molar Refractivity: 39.0831 cm^3
• Polarizability: 13.143177 Å^3
• Polar Surface Area: 80.48 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol (sparingly)
• Apperance: Pale Yellow Solid
• Melting Point: >300°C; >350°C (dec.)

Safety Information

• Storage Condition: Refrigerator
• Storage Warning: Irritant; IRRITANT, IRRITANT-HARMFUL
• TSCA Listed: false

Product Information

• Purity: 97%

DETAILS

Toronto Research Chemicals - F587200

A purine nucleoside phosphorylase gene therapy for human malignancy.

REFERENCES

• Gay, et al.: J. Bacteriol., 158, 820 (1984)
• Wu., et al.: J. Biol. Chem., 263, 14621 (1984)
• Bagshawe, et al.: J. Cancer, 60, 275 (1984)
• Balzarini, et al.: J. Biol. Chem., 268, 6332 (1993)