2-[2-chloro-6-(pyrrolidin-1-yl)-9H-purin-9-yl]acetic acid

• ChemBase ID: 121050
• Molecular Formular: C11H12ClN5O2
• Molecular Mass: 281.69828
• Monoisotopic Mass: 281.06795233
• SMILES: c12c(n(cn2)CC(=O)O)nc(nc1N1CCCC1)Cl
• Canonical SMILES: OC(=O)Cn1cnc2c1nc(Cl)nc2N1CCCC1
• InChI: InChI=1S/C11H12ClN5O2/c12-11-14-9(16-3-1-2-4-16)8-10(15-11)17(6-13-8)5-7(18)19/h6H,1-5H2,(H,18,19)
• InChIKey: ZYUHQVZSIPHOFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-chloro-6-(pyrrolidin-1-yl)-9H-purin-9-yl]acetic acid
• IUPAC Traditional name: [2-chloro-6-(pyrrolidin-1-yl)purin-9-yl]acetic acid
• Synonyms: 2-(2-chloro-6-(pyrrolidin-1-yl)-9H-purin-9-yl)acetic acid

Database IDs

• PubChem SID: 162215403
• PubChem CID: 60181408

CALCULATED PROPERTIES

• Acid pKa: 3.535867
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.5386196
• LogD (pH = 7.4): -1.9435041
• Log P: 1.4219643
• Molar Refractivity: 70.3484 cm^3
• Polarizability: 26.29583 Å^3
• Polar Surface Area: 84.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true