2-amino-5-nitropyrimidine-4,6-diol

• ChemBase ID: 89174
• Molecular Formular: C4H4N4O4
• Molecular Mass: 172.09896
• Monoisotopic Mass: 172.02325463
• SMILES: n1c(nc(c(c1O)[N+](=O)[O-])O)N
• Canonical SMILES: Oc1nc(N)nc(c1[N+](=O)[O-])O
• InChI: InChI=1S/C4H4N4O4/c5-4-6-2(9)1(8(11)12)3(10)7-4/h(H4,5,6,7,9,10)
• InChIKey: ZEBYRLPUWQNZNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-5-nitropyrimidine-4,6-diol
• IUPAC Traditional name: 2-amino-5-nitropyrimidine-4,6-diol
• Synonyms: 2-Amino-5-nitropyrimidine-4,6-diol; 2-Amino-4,6-dihydroxy-5-nitropyrimidine; 2-Amino-6-hydroxy-5-nitro-4(3H)-pyrimidinone; 2-Amino-5-nitro-4,6-pyrimidinediol

Database IDs

• CAS Number: 80466-56-4
• MDL Number: MFCD00082801
• PubChem SID: 162076057
• PubChem CID: 536768

CALCULATED PROPERTIES

• Acid pKa: 9.256941
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): 0.4212896
• LogD (pH = 7.4): 0.41548163
• Log P: 0.42136413
• Molar Refractivity: 39.2822 cm^3
• Polarizability: 13.162778 Å^3
• Polar Surface Area: 138.08 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Readily Soluble in Aqueous Potassium Hydroxide
• Apperance: Yellow-Green Solid
• Melting Point: >400°C

Safety Information

• Storage Condition: Refrigerator
• Storage Warning: Irritant