5-aminopyrimidine-4,6-diol

• ChemBase ID: 180170
• Molecular Formular: C4H5N3O2
• Molecular Mass: 127.1014
• Monoisotopic Mass: 127.03817642
• SMILES: c1(c(ncnc1O)O)N
• Canonical SMILES: Oc1ncnc(c1N)O
• InChI: InChI=1S/C4H5N3O2/c5-2-3(8)6-1-7-4(2)9/h1H,5H2,(H2,6,7,8,9)
• InChIKey: YKHPWCZPESTMRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-aminopyrimidine-4,6-diol
• IUPAC Traditional name: 5-aminopyrimidine-4,6-diol
• Synonyms: 5-Amino-4,6-dihydroxypyrimidine; 5-AMinopyriMidine-4,6-diol

Database IDs

• CAS Number: 69340-97-2
• PubChem SID: 164236080
• PubChem CID: 293729

CALCULATED PROPERTIES

• Acid pKa: 12.571428
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.19740622
• LogD (pH = 7.4): -0.19740897
• Log P: -0.19740608
• Molar Refractivity: 32.0115 cm^3
• Polarizability: 11.030484 Å^3
• Polar Surface Area: 92.26 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%