N-(prop-2-en-1-yl)-9H-purin-6-amine

• ChemBase ID: 185337
• Molecular Formular: C8H9N5
• Molecular Mass: 175.19056
• Monoisotopic Mass: 175.08579531
• SMILES: c12c([nH]cn1)ncnc2NCC=C
• Canonical SMILES: C=CCNc1ncnc2c1nc[nH]2
• InChI: InChI=1S/C8H9N5/c1-2-3-9-7-6-8(11-4-10-6)13-5-12-7/h2,4-5H,1,3H2,(H2,9,10,11,12,13)
• InChIKey: PESODIMBTPDRTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(prop-2-en-1-yl)-9H-purin-6-amine
• IUPAC Traditional name: adenine,6N-allyl

Database IDs

• PubChem SID: 164241247
• PubChem CID: 1558420

CALCULATED PROPERTIES

• Acid pKa: 9.867989
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.3672192
• LogD (pH = 7.4): 0.49652398
• Log P: 0.5019412
• Molar Refractivity: 51.2554 cm^3
• Polarizability: 18.621643 Å^3
• Polar Surface Area: 66.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds