2-amino-7,9-dimethyl-9H-purin-7-ium-6-olate

• ChemBase ID: 1745
• Molecular Formular: C7H9N5O
• Molecular Mass: 179.17926
• Monoisotopic Mass: 179.08070993
• SMILES: Cn1c[n+](C)c2c1nc(N)nc2[O-]
• Canonical SMILES: [O-]c1nc(N)nc2c1[n+](C)cn2C
• InChI: InChI=1S/C7H9N5O/c1-11-3-12(2)5-4(11)6(13)10-7(8)9-5/h3H,1-2H3,(H2-,8,9,10,13)
• InChIKey: NAIGKGQHPIGYBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-7,9-dimethyl-9H-purin-7-ium-6-olate
• IUPAC Traditional name: 2-amino-7,9-dimethylpurin-7-ium-6-olate
• Synonyms: 7,9-Dimethylguanine

Database IDs

• CAS Number: 55235-22-8
• PubChem SID: 160965201; 46504672
• PubChem CID: 414013; 12310421

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.519228
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.8369174
• LogD (pH = 7.4): -3.8372178
• Log P: -3.8368936
• Molar Refractivity: 59.1659 cm^3
• Polarizability: 17.501854 Å^3
• Polar Surface Area: 83.67 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -2.63
• LOG S: -1.95
• Solubility (Water): 2.44e+00 g/l

DETAILS

DrugBank - DB01978

Drug information: experimental