6-amino-2,7-dihydro-1H-purin-2-one; sulfuric acid

• ChemBase ID: 288610
• Molecular Formular: C5H7N5O5S
• Molecular Mass: 249.20458
• Monoisotopic Mass: 249.01678935
• SMILES: O=c1nc2nc[nH]c2c(N)[nH]1.O=S(=O)(O)O
• Canonical SMILES: OS(=O)(=O)O.O=c1nc2nc[nH]c2c([nH]1)N
• InChI: InChI=1S/C5H5N5O.H2O4S/c6-3-2-4(8-1-7-2)10-5(11)9-3;1-5(2,3)4/h1H,(H4,6,7,8,9,10,11);(H2,1,2,3,4)
• InChIKey: SGAHUNRLPKBSNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-amino-2,7-dihydro-1H-purin-2-one; sulfuric acid
• IUPAC Traditional name: 6-amino-1,7-dihydropurin-2-one; sulfuric acid
• Synonyms: 6-Amino-1H-purin-2(7H)-one sulfate

Database IDs

• CAS Number: 49722-90-9
• MDL Number: MFCD00213664
• PubChem SID: 180674141
• PubChem CID: 3084903

CALCULATED PROPERTIES

• Acid pKa: 7.8534007
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.159024
• LogD (pH = 7.4): -2.26716
• Log P: -2.1529348
• Molar Refractivity: 46.4977 cm^3
• Polarizability: 13.309339 Å^3
• Polar Surface Area: 91.87 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%