2-amino-9-(triphenylmethyl)-6,9-dihydro(4,5-13C2,7-15N)-3H-purin-6-one

• ChemBase ID: 179322
• Molecular Formular: C24H19N5O
• Molecular Mass: 396.41927857
• Monoisotopic Mass: 396.16270482
• SMILES: n1c([nH][13c]2[13c](c1=O)[15n]cn2C(c1ccccc1)(c1ccccc1)c1ccccc1)N
• Canonical SMILES: Nc1[nH][13c]2n(c[15n][13c]2c(=O)n1)C(c1ccccc1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C24H19N5O/c25-23-27-21-20(22(30)28-23)26-16-29(21)24(17-10-4-1-5-11-17,18-12-6-2-7-13-18)19-14-8-3-9-15-19/h1-16H,(H3,25,27,28,30)/i20+1,21+1,26+1
• InChIKey: JPRZNDHSBUBJNH-DROVMUMNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-9-(triphenylmethyl)-6,9-dihydro(4,5-^1^3C₂,7-^1^5N)-3H-purin-6-one
• IUPAC Traditional name: 2-amino-9-(triphenylmethyl)(4,5-^1^3C₂,7-^1^5N)-3H-purin-6-one
• Synonyms: 2-Amino-1,9-dihydro-9-(triphenylmethyl)-6H-purin-6-one-13C2,15N; 9N-Trityl Guanine-13C2,15N

Database IDs

• PubChem SID: 164235232
• PubChem CID: 71752865

CALCULATED PROPERTIES

• Acid pKa: 7.992647
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 4.749858
• LogD (pH = 7.4): 4.658457
• Log P: 4.751975
• Molar Refractivity: 117.5383 cm^3
• Polarizability: 43.684597 Å^3
• Polar Surface Area: 85.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Ethyl Acetate
• Apperance: White Solid

DETAILS

Toronto Research Chemicals - T887937

Protected, labelled Guanine.

REFERENCES

• Hakimelahi, G., et al.: J. Med. Chem., 44, 3710 (2001)