2-[(6-oxo-6,9-dihydro-1H-purin-8-yl)sulfanyl]acetic acid

• ChemBase ID: 16130
• Molecular Formular: C7H6N4O3S
• Molecular Mass: 226.21254
• Monoisotopic Mass: 226.01606107
• SMILES: c12c([nH]c(n1)SCC(=O)O)nc[nH]c2=O
• Canonical SMILES: OC(=O)CSc1[nH]c2c(n1)c(=O)[nH]cn2
• InChI: InChI=1S/C7H6N4O3S/c12-3(13)1-15-7-10-4-5(11-7)8-2-9-6(4)14/h2H,1H2,(H,12,13)(H2,8,9,10,11,14)
• InChIKey: AVYNRDYUSMADRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(6-oxo-6,9-dihydro-1H-purin-8-yl)sulfanyl]acetic acid
• IUPAC Traditional name: [(6-oxo-1,9-dihydropurin-8-yl)sulfanyl]acetic acid
• Synonyms: (6-Oxo-6,9-dihydro-1H-purin-8-ylsulfanyl)-acetic acid

Database IDs

• MDL Number: MFCD02933444
• PubChem SID: 160979437
• PubChem CID: 1282956

CALCULATED PROPERTIES

• Acid pKa: 3.0483057
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.8593106
• LogD (pH = 7.4): -3.9985602
• Log P: -0.43947035
• Molar Refractivity: 53.1999 cm^3
• Polarizability: 19.320002 Å^3
• Polar Surface Area: 107.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Classification: Derivatives & analogs of Natural Compounds