sodium 6-amino-2-hydroxy-5-nitrosopyrimidin-4-olate

• ChemBase ID: 160017
• Molecular Formular: C4H3N4NaO3
• Molecular Mass: 178.08139
• Monoisotopic Mass: 178.01028426
• SMILES: c1(nc(c(c(n1)N)N=O)[O-])O.[Na+]
• Canonical SMILES: O=Nc1c([O-])nc(nc1N)O.[Na+]
• InChI: InChI=1S/C4H4N4O3.Na/c5-2-1(8-11)3(9)7-4(10)6-2;/h(H4,5,6,7,9,10);/q;+1/p-1
• InChIKey: ZERDCARJLCZYFO-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 6-amino-2-hydroxy-5-nitrosopyrimidin-4-olate
• IUPAC Traditional name: sodium 6-amino-2-hydroxy-5-nitrosopyrimidin-4-olate
• Synonyms: 6-Amino-5-nitroso-2,4(1H,3H)pyrimidinedione Sodium Salt; 5-Nitro-6-aminouracil Sodium Salt; 6-Amino-5-nitrouracil Sodium Salt; NSC 99321; 4-Amino-2,6-dihydroxy-5-nitrosopyrimidine Sodium Salt

Database IDs

• CAS Number: 2209-71-4
• PubChem SID: 162254152
• PubChem CID: 57370070

CALCULATED PROPERTIES

• Acid pKa: 10.728801
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.2090853
• LogD (pH = 7.4): 1.208888
• Log P: 1.209088
• Molar Refractivity: 48.0812 cm^3
• Polarizability: 11.96659 Å^3
• Polar Surface Area: 124.52 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO
• Apperance: Pink Solid
• Melting Point: >300°C

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - A604915

A nitroso-substituted pyrimidine.

REFERENCES

• Graves, A., et al.: J. Mol. Biol., 377, 914 (2008)