3-[(2-chloro-9H-purin-6-yl)sulfanyl]propanoic acid

• ChemBase ID: 122573
• Molecular Formular: C8H7ClN4O2S
• Molecular Mass: 258.68478
• Monoisotopic Mass: 257.99782416
• SMILES: n1c2c(c(nc1Cl)SCCC(=O)O)nc[nH]2
• Canonical SMILES: OC(=O)CCSc1nc(Cl)nc2c1nc[nH]2
• InChI: InChI=1S/C8H7ClN4O2S/c9-8-12-6-5(10-3-11-6)7(13-8)16-2-1-4(14)15/h3H,1-2H2,(H,14,15)(H,10,11,12,13)
• InChIKey: XLFFYMVOTDUXBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2-chloro-9H-purin-6-yl)sulfanyl]propanoic acid
• IUPAC Traditional name: 3-[(2-chloro-9H-purin-6-yl)sulfanyl]propanoic acid
• Synonyms: 3-((2-chloro-9H-purin-6-yl)thio)propanoic acid

Database IDs

• PubChem SID: 162216926
• PubChem CID: 16417410

CALCULATED PROPERTIES

• Acid pKa: 3.459525
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.58513457
• LogD (pH = 7.4): -1.9434217
• Log P: 1.4458988
• Molar Refractivity: 60.9896 cm^3
• Polarizability: 23.447985 Å^3
• Polar Surface Area: 91.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true