N-(2-methoxyethyl)-9H-purin-6-amine

• ChemBase ID: 217946
• Molecular Formular: C8H11N5O
• Molecular Mass: 193.20584
• Monoisotopic Mass: 193.09636
• SMILES: c12c([nH]cn1)ncnc2NCCOC
• Canonical SMILES: COCCNc1ncnc2c1nc[nH]2
• InChI: InChI=1S/C8H11N5O/c1-14-3-2-9-7-6-8(11-4-10-6)13-5-12-7/h4-5H,2-3H2,1H3,(H2,9,10,11,12,13)
• InChIKey: KXWIXAUYMFNOKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-methoxyethyl)-9H-purin-6-amine
• IUPAC Traditional name: adenine,6N-2-methoxyethyl

Database IDs

• PubChem SID: 164273856
• PubChem CID: 2058777

CALCULATED PROPERTIES

• Acid pKa: 9.870491
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.4140507
• LogD (pH = 7.4): -0.2817896
• Log P: -0.27628416
• Molar Refractivity: 53.1362 cm^3
• Polarizability: 19.580996 Å^3
• Polar Surface Area: 75.72 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds