2-amino-7H-purin-6-ol; sulfuric acid

• ChemBase ID: 106809
• Molecular Formular: C5H7N5O5S
• Molecular Mass: 249.20458
• Monoisotopic Mass: 249.01678935
• SMILES: OS(=O)(=O)O.Nc1nc(O)c2[nH]cnc2n1
• Canonical SMILES: OS(=O)(=O)O.Nc1nc(O)c2c(n1)nc[nH]2
• InChI: InChI=1S/C5H5N5O.H2O4S/c6-5-9-3-2(4(11)10-5)7-1-8-3;1-5(2,3)4/h1H,(H4,6,7,8,9,10,11);(H2,1,2,3,4)
• InChIKey: NQGHRYWZFHJXFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-7H-purin-6-ol; sulfuric acid
• IUPAC Traditional name: 2-amino-6-hydroxypurine; sulfuric acid
• Synonyms: 2-AMINO-6-HYDROXYPURINE SULFATE

Database IDs

• CAS Number: 10333-92-3
• EC Number: 233-727-9
• PubChem SID: 162087713
• PubChem CID: 21115847

CALCULATED PROPERTIES

• Acid pKa: 10.284279
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.19833837
• LogD (pH = 7.4): -0.19875738
• Log P: -0.19824953
• Molar Refractivity: 40.1464 cm^3
• Polarizability: 14.0235 Å^3
• Polar Surface Area: 100.71 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05201489

MP Biomedicals Rare Chemical collection