2-[1-(2-hydroxyethyl)-4-oxo-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-5-yl]acetamide

• ChemBase ID: 118582
• Molecular Formular: C9H11N5O3
• Molecular Mass: 237.21534
• Monoisotopic Mass: 237.08618924
• SMILES: c12c(ncn(c1=O)CC(=O)N)n(nc2)CCO
• Canonical SMILES: OCCn1ncc2c1ncn(c2=O)CC(=O)N
• InChI: InChI=1S/C9H11N5O3/c10-7(16)4-13-5-11-8-6(9(13)17)3-12-14(8)1-2-15/h3,5,15H,1-2,4H2,(H2,10,16)
• InChIKey: FOWMDEGJWJVQHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(2-hydroxyethyl)-4-oxo-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-5-yl]acetamide
• IUPAC Traditional name: 2-[1-(2-hydroxyethyl)-4-oxopyrazolo[3,4-d]pyrimidin-5-yl]acetamide
• Synonyms: 2-[1-(2-hydroxyethyl)-4-oxo-1,4-dihydro-5H-pyrazolo[3,4-d]pyrimidin-5-yl]acetamide

Database IDs

• MDL Number: MFCD07652846
• PubChem SID: 162098075
• PubChem CID: 7422865

CALCULATED PROPERTIES

• Acid pKa: 14.804756
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.5534925
• LogD (pH = 7.4): -2.5534923
• Log P: -2.5534923
• Molar Refractivity: 70.1519 cm^3
• Polarizability: 21.128593 Å^3
• Polar Surface Area: 113.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -2.81447

Product Information

• Purity: 95+%