imidazo[2,1-f]purine

• ChemBase ID: 1719
• Molecular Formular: C7H15N5
• Molecular Mass: 169.2275
• Monoisotopic Mass: 169.13274551
• SMILES: C1CN2CNC3NCNC3C2N1
• Canonical SMILES: C1NC2C(N1)C1NCCN1CN2
• InChI: InChI=1S/C7H15N5/c1-2-12-4-11-6-5(7(12)8-1)9-3-10-6/h5-11H,1-4H2
• InChIKey: KYMRGAAFJMGTMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: imidazo[2,1-f]purine
• IUPAC Traditional name: @1,N6-ethenoadenine
• Synonyms: 1,N6-Ethenoadenine

Database IDs

• CAS Number: 13875-63-3
• PubChem SID: 46507510; 160965175
• PubChem CID: 104994

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.6573287
• LogD (pH = 7.4): -0.6057151
• Log P: -0.6050074
• Molar Refractivity: 43.7327 cm^3
• Polarizability: 15.775188 Å^3
• Polar Surface Area: 55.97 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 0.11
• LOG S: -0.84
• Solubility (Water): 2.32e+01 g/l

DETAILS

DrugBank - DB01952

Drug information: experimental