3-{4-oxo-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-1-yl}-1λ6-thiolane-1,1-dione

• ChemBase ID: 115376
• Molecular Formular: C9H10N4O3S
• Molecular Mass: 254.2657
• Monoisotopic Mass: 254.0473612
• SMILES: c12c(cnn1C1CS(=O)(=O)CC1)c(=O)[nH]cn2
• Canonical SMILES: O=c1[nH]cnc2c1cnn2C1CCS(=O)(=O)C1
• InChI: InChI=1S/C9H10N4O3S/c14-9-7-3-12-13(8(7)10-5-11-9)6-1-2-17(15,16)4-6/h3,5-6H,1-2,4H2,(H,10,11,14)
• InChIKey: CLIXWPZMUHETIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{4-oxo-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-1-yl}-1λ^6-thiolane-1,1-dione
• IUPAC Traditional name: 3-{4-oxo-5H-pyrazolo[3,4-d]pyrimidin-1-yl}-1λ^6-thiolane-1,1-dione
• Synonyms: 1-(1,1-dioxidotetrahydro-3-thienyl)-1,3a,5,7a-tetrahydro-4H-pyrazolo[3,4-d]pyrimidin-4-one

Database IDs

• MDL Number: MFCD07364427
• PubChem SID: 162100269
• PubChem CID: 16450405

CALCULATED PROPERTIES

• Acid pKa: 9.53992
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.9780593
• LogD (pH = 7.4): -1.9808002
• Log P: -1.9780235
• Molar Refractivity: 71.6071 cm^3
• Polarizability: 22.808025 Å^3
• Polar Surface Area: 93.42 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -1.918

Product Information

• Purity: 95+%