9-(2H5)ethyl-9H-purin-6-amine

• ChemBase ID: 168388
• Molecular Formular: C7H9N5
• Molecular Mass: 163.17986
• Monoisotopic Mass: 163.08579531
• SMILES: n1cnc2c(c1N)ncn2CC
• Canonical SMILES: CCn1cnc2c1ncnc2N
• InChI: InChI=1S/C7H9N5/c1-2-12-4-11-5-6(8)9-3-10-7(5)12/h3-4H,2H2,1H3,(H2,8,9,10)
• InChIKey: MUIPLRMGAXZWSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-(^2H₅)ethyl-9H-purin-6-amine
• IUPAC Traditional name: 9-(^2H₅)ethylpurin-6-amine
• Synonyms: 9-Ethyladenine-d5; NSC 14580-d5; 9-Ethyl Adenine-d5

Database IDs

• PubChem SID: 162262520
• PubChem CID: 71316535

CALCULATED PROPERTIES

• Polar Surface Area: 69.62 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 18.592545
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.1054843
• LogD (pH = 7.4): 0.047123015
• Log P: 0.04947129
• Molar Refractivity: 46.2446 cm^3
• Polarizability: 17.027378 Å^3

PROPERTIES

Physical Property

• Solubility: Ethanol; Methanol
• Apperance: White Crystalline Solid