9-(2H3)methyl-9H-purin-6-amine

• ChemBase ID: 173234
• Molecular Formular: C6H7N5
• Molecular Mass: 149.15328
• Monoisotopic Mass: 149.07014525
• SMILES: n1cnc2c(c1N)ncn2C
• Canonical SMILES: Nc1ncnc2c1ncn2C
• InChI: InChI=1S/C6H7N5/c1-11-3-10-4-5(7)8-2-9-6(4)11/h2-3H,1H3,(H2,7,8,9)
• InChIKey: WRXCXOUDSPTXNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-(^2H₃)methyl-9H-purin-6-amine
• IUPAC Traditional name: 9-(^2H₃)methylpurin-6-amine
• Synonyms: 9-(Methyl-d3)-9H-purin-6-amine; 6-Amino-9-(methyl-d3)purine; 9-(Methyl-d3)-9H-adenine; 9-(Methyl-d3)adenine-d3; N 838-d3; N9-(Methyl-d3)adenine; NSC 7843-d3; 9-Methyl Adenine-d3

Database IDs

• CAS Number: 130859-46-0
• PubChem SID: 164229144
• PubChem CID: 71433875

CALCULATED PROPERTIES

• Log P: -0.30733666
• Molar Refractivity: 41.496 cm^3
• Polarizability: 15.191744 Å^3
• Polar Surface Area: 69.62 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• Acid pKa: 18.597984
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.46652108
• LogD (pH = 7.4): -0.30976164

PROPERTIES

Physical Property

• Solubility: Methanol; Water
• Apperance: White Solid
• Melting Point: 273-275°C

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - M275915

Labelled receptor adenine derivative binding membrane brain animal cell line.

REFERENCES

• Camaioni, E., et al.: Bioorg. Med. Chem., 6, 523 (1998)
• Kelly, M., et al.: Br. J. Pharmacol., 125, 979 (1998)
• Redzic, Z., et al.: Brain Res., 888, 66 (1998)
• Levy, D., et al.: J. Med. Chem., 46, 2177 (1998)