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

• ChemBase ID: 13330
• Molecular Formular: C9H11N5O2S
• Molecular Mass: 253.28094
• Monoisotopic Mass: 253.06334562
• SMILES: c12c(nc([nH]1)SC(C(=O)O)CC)c(ncn2)N
• Canonical SMILES: CCC(C(=O)O)Sc1nc2c([nH]1)ncnc2N
• InChI: InChI=1S/C9H11N5O2S/c1-2-4(8(15)16)17-9-13-5-6(10)11-3-12-7(5)14-9/h3-4H,2H2,1H3,(H,15,16)(H3,10,11,12,13,14)
• InChIKey: USXGXECUDHKQHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03446833
• PubChem SID: 160976637
• PubChem CID: 2772435

CALCULATED PROPERTIES

• Acid pKa: 3.5626261
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -0.9650009
• LogD (pH = 7.4): -2.2643766
• Log P: -0.50667083
• Molar Refractivity: 64.0816 cm^3
• Polarizability: 24.363817 Å^3
• Polar Surface Area: 117.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false