6-chloro(4,8-13C2,7-15N)-9H-purine

• ChemBase ID: 164616
• Molecular Formular: C5H3ClN4
• Molecular Mass: 157.53583857
• Monoisotopic Mass: 157.00836837
• SMILES: n1cn[13c]2c(c1Cl)[15n][13cH][nH]2
• Canonical SMILES: Clc1ncn[13c]2c1[15n][13cH][nH]2
• InChI: InChI=1S/C5H3ClN4/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H,7,8,9,10)/i1+1,5+1,7+1
• InChIKey: ZKBQDFAWXLTYKS-RIFLFRLYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro(4,8-^1^3C₂,7-^1^5N)-9H-purine
• IUPAC Traditional name: 6-chloro(4,8-^1^3C₂,7-^1^5N)-9H-purine
• Synonyms: 6-Chloro-9H-purine-13C2,15N; NSC 744-13C2,15N; 6-Chloropurine-13C2,15N

Database IDs

• PubChem SID: 162258751
• PubChem CID: 71314816

CALCULATED PROPERTIES

• Acid pKa: 9.552979
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.52739924
• LogD (pH = 7.4): 0.52493596
• Log P: 0.52767754
• Molar Refractivity: 37.4515 cm^3
• Polarizability: 14.220208 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Sodium Hydroxide; Water
• Apperance: Pale Yellow Solid

DETAILS

Toronto Research Chemicals - C379852

Shows antitumor activity against animal and human neoplasms

REFERENCES

• Trelles, J., et al.: Biotechnol. Lett., 27, 759 (2005)
• Goudela, S., et al.: Mol. Membran. Biol., 23, 291 (2005)
• Goudela, S., et al.: Fung. Genet. Biol., 45, 459 (2005)