1-(1,1-dioxo-1λ6-thiolan-3-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-olate

• ChemBase ID: 115364
• Molecular Formular: C9H9N4O3S-
• Molecular Mass: 253.25776
• Monoisotopic Mass: 253.03953617
• SMILES: n1(c2c(cn1)c(ncn2)[O-])C1CS(=O)(=O)CC1
• Canonical SMILES: [O-]c1ncnc2c1cnn2C1CCS(=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)/p-1
• InChIKey: CLIXWPZMUHETIQ-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1,1-dioxo-1λ^6-thiolan-3-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-olate
• IUPAC Traditional name: 1-(1,1-dioxo-1λ^6-thiolan-3-yl)pyrazolo[3,4-d]pyrimidin-4-olate
• Synonyms: Sodium 1-(1,1-dioxidotetrahydro-3-thienyl)-1H-pyrazolo[3,4-d]pyrimidin-4-olate

Database IDs

• MDL Number: MFCD11986488
• PubChem SID: 162100834
• PubChem CID: 44116721

CALCULATED PROPERTIES

• Acid pKa: 12.148262
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -1.0652114
• LogD (pH = 7.4): -1.0650979
• Log P: -1.0650887
• Molar Refractivity: 81.3017 cm^3
• Polarizability: 23.46174 Å^3
• Polar Surface Area: 100.8 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -1.18647

Product Information

• Purity: 95+%
• Salt Data: Na+