2-[2-(cyanoamino)-4-hydroxypyrimidin-5-yl]acetic acid

• ChemBase ID: 121176
• Molecular Formular: C7H6N4O3
• Molecular Mass: 194.14754
• Monoisotopic Mass: 194.04399007
• SMILES: n1c(c(CC(=O)O)cnc1NC#N)O
• Canonical SMILES: N#CNc1ncc(c(n1)O)CC(=O)O
• InChI: InChI=1S/C7H6N4O3/c8-3-10-7-9-2-4(1-5(12)13)6(14)11-7/h2H,1H2,(H,12,13)(H2,9,10,11,14)
• InChIKey: DFDMHGIDWFXGKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(cyanoamino)-4-hydroxypyrimidin-5-yl]acetic acid
• IUPAC Traditional name: [2-(cyanoamino)-4-hydroxypyrimidin-5-yl]acetic acid
• Synonyms: 2-(2-cyanamido-4-hydroxypyrimidin-5-yl)acetic acid

Database IDs

• PubChem SID: 162215529
• PubChem CID: 60176288

CALCULATED PROPERTIES

• Acid pKa: 2.3370204
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -2.897479
• LogD (pH = 7.4): -3.4068787
• Log P: 0.1104566
• Molar Refractivity: 47.423 cm^3
• Polarizability: 16.398191 Å^3
• Polar Surface Area: 119.13 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true