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

• ChemBase ID: 218887
• Molecular Formular: C7H7N5O2S
• Molecular Mass: 225.22778
• Monoisotopic Mass: 225.03204549
• SMILES: n1c2c(c(nc1N)SCC(=O)O)nc[nH]2
• Canonical SMILES: Nc1nc(SCC(=O)O)c2c(n1)[nH]cn2
• InChI: InChI=1S/C7H7N5O2S/c8-7-11-5-4(9-2-10-5)6(12-7)15-1-3(13)14/h2H,1H2,(H,13,14)(H3,8,9,10,11,12)
• InChIKey: BIJHYHDZEKTJSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164274797
• PubChem CID: 3828720

CALCULATED PROPERTIES

• Acid pKa: 3.4366002
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -2.1137676
• LogD (pH = 7.4): -3.4533849
• Log P: -0.057360154
• Molar Refractivity: 55.5364 cm^3
• Polarizability: 20.718931 Å^3
• Polar Surface Area: 117.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds