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

• ChemBase ID: 12450
• Molecular Formular: C8H9N5O2S
• Molecular Mass: 239.25436
• Monoisotopic Mass: 239.04769555
• SMILES: [nH]1c2c(nc1SCCC(=O)O)c(ncn2)N
• Canonical SMILES: OC(=O)CCSc1nc2c([nH]1)ncnc2N
• InChI: InChI=1S/C8H9N5O2S/c9-6-5-7(11-3-10-6)13-8(12-5)16-2-1-4(14)15/h3H,1-2H2,(H,14,15)(H3,9,10,11,12,13)
• InChIKey: NCFCRBQEUIJUNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00470454
• PubChem SID: 160975757
• PubChem CID: 785306

CALCULATED PROPERTIES

• Acid pKa: 3.6559966
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -1.5260391
• LogD (pH = 7.4): -2.8835175
• Log P: -1.0946891
• Molar Refractivity: 59.6647 cm^3
• Polarizability: 22.536573 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