1-[2-(4-amino-6-hydroxypyrimidin-2-yl)ethyl]-5-oxopyrrolidine-3-carboxylic acid

• ChemBase ID: 842670
• Molecular Formular: C11H14N4O4
• Molecular Mass: 266.25326
• Monoisotopic Mass: 266.10150495
• SMILES: N1(C(=O)CC(C1)C(=O)O)CCc1nc(cc(n1)O)N
• Canonical SMILES: Nc1nc(CCN2CC(CC2=O)C(=O)O)nc(c1)O
• InChI: InChI=1S/C11H14N4O4/c12-7-4-9(16)14-8(13-7)1-2-15-5-6(11(18)19)3-10(15)17/h4,6H,1-3,5H2,(H,18,19)(H3,12,13,14,16)
• InChIKey: LNWCJKNRBDLNAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(4-amino-6-hydroxypyrimidin-2-yl)ethyl]-5-oxopyrrolidine-3-carboxylic acid
• IUPAC Traditional name: 1-[2-(4-amino-6-hydroxypyrimidin-2-yl)ethyl]-5-oxopyrrolidine-3-carboxylic acid
• Synonyms: 1-[2-(4-amino-6-hydroxypyrimidin-2-yl)ethyl]-5-oxopyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.349742
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -2.5097003
• LogD (pH = 7.4): -3.7536001
• Log P: -0.58841324
• Molar Refractivity: 66.0358 cm^3
• Polarizability: 24.356152 Å^3
• Polar Surface Area: 129.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 0.15
• LOG S: -2.58
• Polar Surface Area: 129.64 Å^2
• Rotatable Bonds: 4