2-[2-chloro-6-(thiomorpholin-4-yl)-9H-purin-9-yl]acetic acid

• ChemBase ID: 121225
• Molecular Formular: C11H12ClN5O2S
• Molecular Mass: 313.76328
• Monoisotopic Mass: 313.04002333
• SMILES: c12c(n(cn2)CC(=O)O)nc(nc1N1CCSCC1)Cl
• Canonical SMILES: OC(=O)Cn1cnc2c1nc(Cl)nc2N1CCSCC1
• InChI: InChI=1S/C11H12ClN5O2S/c12-11-14-9(16-1-3-20-4-2-16)8-10(15-11)17(6-13-8)5-7(18)19/h6H,1-5H2,(H,18,19)
• InChIKey: UNEUQJFRIBAPLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-chloro-6-(thiomorpholin-4-yl)-9H-purin-9-yl]acetic acid
• IUPAC Traditional name: [2-chloro-6-(thiomorpholin-4-yl)purin-9-yl]acetic acid
• Synonyms: 2-(2-chloro-6-thiomorpholino-9H-purin-9-yl)acetic acid

Database IDs

• PubChem SID: 162215578
• PubChem CID: 60178338

CALCULATED PROPERTIES

• Acid pKa: 3.5660381
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.5537673
• LogD (pH = 7.4): -1.9782803
• Log P: 1.3773255
• Molar Refractivity: 78.1675 cm^3
• Polarizability: 29.360231 Å^3
• Polar Surface Area: 84.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true