3-(2H3)methyl-3H-purin-6-amine

• ChemBase ID: 173233
• Molecular Formular: C6H7N5
• Molecular Mass: 149.15328
• Monoisotopic Mass: 149.07014525
• SMILES: n1cn(c2c(c1N)ncn2)C
• Canonical SMILES: Nc1ncn(c2c1ncn2)C
• InChI: InChI=1S/C6H7N5/c1-11-3-10-5(7)4-6(11)9-2-8-4/h2-3H,7H2,1H3
• InChIKey: FSASIHFSFGAIJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(^2H₃)methyl-3H-purin-6-amine
• IUPAC Traditional name: 3-(^2H₃)methylpurin-6-amine
• Synonyms: 3-(Methyl-d3)-3H-purin-6-amine; 3-(Methyl-d3)-6-aminopurine; 3-(Methyl-d3)adenine; 6-Amino-3-(methyl-d3)purine; N3-(Methyl-d3)adenine; NSC 66389-d3; 3-Methyl Adenine-d3

Database IDs

• CAS Number: 110953-39-4
• PubChem SID: 164229143
• PubChem CID: 14325434

CALCULATED PROPERTIES

• Acid pKa: 17.300232
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.30869016
• LogD (pH = 7.4): -0.30735373
• Log P: -0.30733666
• Molar Refractivity: 41.496 cm^3
• Polarizability: 15.18747 Å^3
• Polar Surface Area: 69.62 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol
• Apperance: White Solid
• Melting Point: 310-312°C

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - M275905

Labelled 3-Methyl Adenine (M275904). 3-MA inhibits autophagy by blocking autophagosome formation via the inhibition of type III Phosphatidylinositol 3-kinases (PI-3K). For use as an autophagy inhibitor, 3-MA is typically used at a concentration of 5 mM.