2-fluoro(4,5-13C2,9-15N)-7H-purin-6-amine

• ChemBase ID: 169075
• Molecular Formular: C5H4FN5
• Molecular Mass: 156.09588177
• Monoisotopic Mass: 156.04881794
• SMILES: c1(nc(n[13c]2[13c]1[nH]c[15n]2)F)N
• Canonical SMILES: Fc1nc(N)[13c]2[13c](n1)[15n]c[nH]2
• InChI: InChI=1S/C5H4FN5/c6-5-10-3(7)2-4(11-5)9-1-8-2/h1H,(H3,7,8,9,10,11)/i2+1,4+1,9+1
• InChIKey: WKMPTBDYDNUJLF-CTEGUFHBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro(4,5-^1^3C₂,9-^1^5N)-7H-purin-6-amine
• IUPAC Traditional name: 2-fluoro(4,5-^1^3C₂,9-^1^5N)-7H-purin-6-amine
• Synonyms: 2-Fluoro-9H-purin-6-amine-13C2,15N; 2-Fluoro-1H-purin-6-amine-13C2,15N; 2-Fluoro-adenine-13C2,15N; 2-Fluoro-6-aminopurine-13C2,15N; NSC 27364-13C2,15N; 2-Fluoroadenine-13C2,15N

Database IDs

• PubChem SID: 162263207
• PubChem CID: 71316802

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

DETAILS

Toronto Research Chemicals - F587202

A labelled 2-Fluoroadenine (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 (1984)