6-N-(2-methoxyethyl)-9H-purine-2,6-diamine

• ChemBase ID: 222039
• Molecular Formular: C8H12N6O
• Molecular Mass: 208.22048
• Monoisotopic Mass: 208.10725903
• SMILES: n1c2c(c(nc1N)NCCOC)nc[nH]2
• Canonical SMILES: COCCNc1nc(N)nc2c1nc[nH]2
• InChI: InChI=1S/C8H12N6O/c1-15-3-2-10-6-5-7(12-4-11-5)14-8(9)13-6/h4H,2-3H2,1H3,(H4,9,10,11,12,13,14)
• InChIKey: LYBAFJKHXBGAFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-N-(2-methoxyethyl)-9H-purine-2,6-diamine
• IUPAC Traditional name: 6-N-(2-methoxyethyl)-9H-purine-2,6-diamine

Database IDs

• PubChem SID: 164277949
• PubChem CID: 39377580

CALCULATED PROPERTIES

• Acid pKa: 9.735595
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -0.42679253
• LogD (pH = 7.4): -0.42823315
• Log P: -0.4264241
• Molar Refractivity: 57.7826 cm^3
• Polarizability: 20.732635 Å^3
• Polar Surface Area: 101.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds