3-[(6-amino-9-benzyl-9H-purin-8-yl)sulfanyl]propanoic acid

• ChemBase ID: 28126
• Molecular Formular: C15H15N5O2S
• Molecular Mass: 329.3769
• Monoisotopic Mass: 329.09464575
• SMILES: n1(c(nc2c1ncnc2N)SCCC(=O)O)Cc1ccccc1
• Canonical SMILES: OC(=O)CCSc1nc2c(n1Cc1ccccc1)ncnc2N
• InChI: InChI=1S/C15H15N5O2S/c16-13-12-14(18-9-17-13)20(8-10-4-2-1-3-5-10)15(19-12)23-7-6-11(21)22/h1-5,9H,6-8H2,(H,21,22)(H2,16,17,18)
• InChIKey: AMZFIVZGZURFGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(6-amino-9-benzyl-9H-purin-8-yl)sulfanyl]propanoic acid
• IUPAC Traditional name: 3-[(6-amino-9-benzylpurin-8-yl)sulfanyl]propanoic acid
• Synonyms: 3-[(6-Amino-9-benzyl-9H-purin-8-yl)thio]-propanoic acid

Database IDs

• MDL Number: MFCD03765028
• PubChem SID: 160991433
• PubChem CID: 1491976

CALCULATED PROPERTIES

• Acid pKa: 3.8321178
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.63653684
• LogD (pH = 7.4): -0.87211484
• Log P: 1.0577406
• Molar Refractivity: 89.174 cm^3
• Polarizability: 33.815235 Å^3
• Polar Surface Area: 106.92 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false