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

• ChemBase ID: 10956
• Molecular Formular: C7H7N5O2S
• Molecular Mass: 225.22778
• Monoisotopic Mass: 225.03204549
• SMILES: [nH]1c2c(nc1SCC(=O)O)c(ncn2)N
• Canonical SMILES: OC(=O)CSc1nc2c([nH]1)ncnc2N
• InChI: InChI=1S/C7H7N5O2S/c8-5-4-6(10-2-9-5)12-7(11-4)15-1-3(13)14/h2H,1H2,(H,13,14)(H3,8,9,10,11,12)
• InChIKey: ZQNGOBASIKAMLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 304444-52-8
• MDL Number: MFCD00453651
• PubChem SID: 160974263
• PubChem CID: 1548468

CALCULATED PROPERTIES

• Acid pKa: 3.4197187
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -2.1838286
• LogD (pH = 7.4): -3.4142766
• Log P: -1.6505144
• Molar Refractivity: 55.0637 cm^3
• Polarizability: 20.716295 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