6-amino-3,9-dimethyl-9H-purin-3-ium

• ChemBase ID: 3382
• Molecular Formular: C7H10N5+
• Molecular Mass: 164.1878
• Monoisotopic Mass: 164.09362035
• SMILES: Cn1cnc2c1[n+](C)cnc2N
• Canonical SMILES: Cn1cnc2c1[n+](C)cnc2N
• InChI: InChI=1S/C7H9N5/c1-11-3-9-5-6(8)10-4-12(2)7(5)11/h3-4,8H,1-2H3/p+1
• InChIKey: YXTNRNJPEDJTNF-UHFFFAOYSA-O

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-amino-3,9-dimethyl-9H-purin-3-ium
• IUPAC Traditional name: 3,9-dimethyladenine
• Synonyms: 3,9-Dimethyladenine

Database IDs

• PubChem SID: 160966823; 46505898
• PubChem CID: 447936

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.48553
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -4.8320956
• LogD (pH = 7.4): -4.8320847
• Log P: -4.8320847
• Molar Refractivity: 46.0915 cm^3
• Polarizability: 17.135374 Å^3
• Polar Surface Area: 60.61 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -3.09
• LOG S: -2.17
• Solubility (Water): 1.35e+00 g/l

DETAILS

DrugBank - DB03730

Drug information: experimental