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

• ChemBase ID: 122699
• Molecular Formular: C7H5ClN4O2S
• Molecular Mass: 244.6582
• Monoisotopic Mass: 243.9821741
• SMILES: n1c2c(c(nc1Cl)SCC(=O)O)nc[nH]2
• Canonical SMILES: OC(=O)CSc1nc(Cl)nc2c1nc[nH]2
• InChI: InChI=1S/C7H5ClN4O2S/c8-7-11-5-4(9-2-10-5)6(12-7)15-1-3(13)14/h2H,1H2,(H,13,14)(H,9,10,11,12)
• InChIKey: XZCUUXJOTYMZCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162217052
• PubChem CID: 16418239

CALCULATED PROPERTIES

• Acid pKa: 3.1584163
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.3157461
• LogD (pH = 7.4): -2.4533706
• Log P: 1.0013301
• Molar Refractivity: 56.3886 cm^3
• Polarizability: 21.632353 Å^3
• Polar Surface Area: 91.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true