2-[(6-amino-9-benzyl-9H-purin-8-yl)sulfanyl]propanoic acid

• ChemBase ID: 28128
• Molecular Formular: C15H15N5O2S
• Molecular Mass: 329.3769
• Monoisotopic Mass: 329.09464575
• SMILES: n1(c(nc2c1ncnc2N)SC(C(=O)O)C)Cc1ccccc1
• Canonical SMILES: OC(=O)C(Sc1nc2c(n1Cc1ccccc1)ncnc2N)C
• InChI: InChI=1S/C15H15N5O2S/c1-9(14(21)22)23-15-19-11-12(16)17-8-18-13(11)20(15)7-10-5-3-2-4-6-10/h2-6,8-9H,7H2,1H3,(H,21,22)(H2,16,17,18)
• InChIKey: SSDVMCMHDZFAKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(6-amino-9-benzyl-9H-purin-8-yl)sulfanyl]propanoic acid
• IUPAC Traditional name: 2-[(6-amino-9-benzylpurin-8-yl)sulfanyl]propanoic acid
• Synonyms: 2-[(6-Amino-9-benzyl-9H-purin-8-yl)thio]-propanoic acid

Database IDs

• MDL Number: MFCD03765604
• PubChem SID: 160991435
• PubChem CID: 2772501

CALCULATED PROPERTIES

• Acid pKa: 3.7492642
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.6800934
• LogD (pH = 7.4): -0.7895549
• Log P: 1.1353543
• Molar Refractivity: 89.0669 cm^3
• Polarizability: 33.81752 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