9H-purin-6-amine; sulfuric acid

• ChemBase ID: 119259
• Molecular Formular: C5H7N5O4S
• Molecular Mass: 233.20518
• Monoisotopic Mass: 233.02187473
• SMILES: S(=O)(=O)(O)O.c12c([nH]cn1)ncnc2N
• Canonical SMILES: OS(=O)(=O)O.Nc1ncnc2c1nc[nH]2
• InChI: InChI=1S/C5H5N5.H2O4S/c6-4-3-5(9-1-7-3)10-2-8-4;1-5(2,3)4/h1-2H,(H3,6,7,8,9,10);(H2,1,2,3,4)
• InChIKey: JCVRUTWJRIKTOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9H-purin-6-amine; sulfuric acid
• IUPAC Traditional name: adenine; sulfuric acid
• Synonyms: 9H-purin-6-amine sulfate

Database IDs

• PubChem SID: 162107460
• PubChem CID: 118738

CALCULATED PROPERTIES

• Acid pKa: 9.903183
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.708313
• LogD (pH = 7.4): -0.5376863
• Log P: -0.5310127
• Molar Refractivity: 36.5993 cm^3
• Polarizability: 13.358205 Å^3
• Polar Surface Area: 80.48 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: H2SO4
• Classification: Genuine Natural Compounds