6-sulfanyl-1H-pyrazolo[3,4-d]pyrimidin-4-ol

• ChemBase ID: 170731
• Molecular Formular: C5H4N4OS
• Molecular Mass: 168.17646
• Monoisotopic Mass: 168.01058177
• SMILES: c1(nc(c2c(n1)[nH]nc2)O)S
• Canonical SMILES: Sc1nc(O)c2c(n1)[nH]nc2
• InChI: InChI=1S/C5H4N4OS/c10-4-2-1-6-9-3(2)7-5(11)8-4/h1H,(H3,6,7,8,9,10,11)
• InChIKey: SXRSXYWROQWSGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-sulfanyl-1H-pyrazolo[3,4-d]pyrimidin-4-ol
• IUPAC Traditional name: 6-sulfanyl-1H-pyrazolo[3,4-d]pyrimidin-4-ol
• Synonyms: 4-Hydroxy-6-mercapto-1H-pyrazolo[3,4-d]pyrimidine; 1,5,6,7-Tetrahydro-6-thioxo-4H-pyrazolo[3,4-d]pyrimidin-4-one; NSC 1391; 4-Hydroxy-6-mercaptopyrazolo[3,4-d]pyrimidine; 4-羟基-6-巯基吡唑并[3,4-d]嘧啶

Database IDs

• CAS Number: 24521-76-4
• EC Number: 246-296-7
• MDL Number: MFCD00022782
• Beilstein Number: 140413
• PubChem SID: 164226641
• PubChem CID: 3034349

CALCULATED PROPERTIES

• Acid pKa: 8.261134
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.80240226
• LogD (pH = 7.4): 0.7478357
• Log P: 0.8031448
• Molar Refractivity: 42.9402 cm^3
• Polarizability: 15.928573 Å^3
• Polar Surface Area: 74.69 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: dil. Sodium Hydroxide; DMSO
• Apperance: Off White Powder
• Melting Point: >310°C; 380-390°C dec.

Safety Information

• Storage Condition: -20°C Freezer
• TSCA Listed: 否

Product Information

• Purity: 98%

REFERENCES

• Kim, D., et al.: Eur. J. Med. Chem., 38, 525 (2003)
• Walters, I., et al.: Bioorg. Med. Chem. Lett., 18, 798 (2003)