2-[(6-amino-3-benzyl-3H-purin-8-yl)sulfanyl]acetic acid

• ChemBase ID: 28123
• Molecular Formular: C14H13N5O2S
• Molecular Mass: 315.35032
• Monoisotopic Mass: 315.07899568
• SMILES: c12c(nc(n1)SCC(=O)O)n(cnc2N)Cc1ccccc1
• Canonical SMILES: OC(=O)CSc1nc2c(n1)n(cnc2N)Cc1ccccc1
• InChI: InChI=1S/C14H13N5O2S/c15-12-11-13(18-14(17-11)22-7-10(20)21)19(8-16-12)6-9-4-2-1-3-5-9/h1-5,8H,6-7,15H2,(H,20,21)
• InChIKey: SAQKWFACCBDYQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(6-amino-3-benzyl-3H-purin-8-yl)sulfanyl]acetic acid
• IUPAC Traditional name: [(6-amino-3-benzylpurin-8-yl)sulfanyl]acetic acid
• Synonyms: [(6-Amino-3-benzyl-3H-purin-8-yl)thio]acetic acid

Database IDs

• MDL Number: MFCD03765025
• PubChem SID: 160991430
• PubChem CID: 971244

CALCULATED PROPERTIES

• Acid pKa: 3.204893
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.16752408
• LogD (pH = 7.4): -1.5027758
• Log P: 1.0842425
• Molar Refractivity: 85.0457 cm^3
• Polarizability: 31.983402 Å^3
• Polar Surface Area: 106.92 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false