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

• ChemBase ID: 12481
• Molecular Formular: C8H9N5O2S
• Molecular Mass: 239.25436
• Monoisotopic Mass: 239.04769555
• SMILES: c1([nH]c2c(n1)c(ncn2)N)SC(C(=O)O)C
• Canonical SMILES: OC(=O)C(Sc1nc2c([nH]1)ncnc2N)C
• InChI: InChI=1S/C8H9N5O2S/c1-3(7(14)15)16-8-12-4-5(9)10-2-11-6(4)13-8/h2-3H,1H3,(H,14,15)(H3,9,10,11,12,13)
• InChIKey: UJWQVAHCSWZSHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00658884
• PubChem SID: 160975788
• PubChem CID: 2772434

CALCULATED PROPERTIES

• Acid pKa: 3.4643514
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -1.5688846
• LogD (pH = 7.4): -2.8102095
• Log P: -1.0916395
• Molar Refractivity: 59.5576 cm^3
• Polarizability: 22.538774 Å^3
• Polar Surface Area: 117.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false