6-N-(2H-1,3-benzodioxol-5-ylmethyl)-9H-purine-2,6-diamine

• ChemBase ID: 222627
• Molecular Formular: C13H12N6O2
• Molecular Mass: 284.27338
• Monoisotopic Mass: 284.10217365
• SMILES: n1c2c(c(nc1N)NCc1cc3c(OCO3)cc1)nc[nH]2
• Canonical SMILES: Nc1nc(NCc2ccc3c(c2)OCO3)c2c(n1)[nH]cn2
• InChI: InChI=1S/C13H12N6O2/c14-13-18-11(10-12(19-13)17-5-16-10)15-4-7-1-2-8-9(3-7)21-6-20-8/h1-3,5H,4,6H2,(H4,14,15,16,17,18,19)
• InChIKey: WJJILBFBWXAIMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-N-(2H-1,3-benzodioxol-5-ylmethyl)-9H-purine-2,6-diamine
• IUPAC Traditional name: 6-N-(2H-1,3-benzodioxol-5-ylmethyl)-9H-purine-2,6-diamine

Database IDs

• PubChem SID: 164278537
• PubChem CID: 39378308

CALCULATED PROPERTIES

• Acid pKa: 9.732801
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): 0.96789634
• LogD (pH = 7.4): 0.9664376
• Log P: 0.968258
• Molar Refractivity: 77.1186 cm^3
• Polarizability: 28.406261 Å^3
• Polar Surface Area: 110.97 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds