2-methoxy-3H,4H,7H-pyrrolo[2,3-d]pyrimidin-4-one

• ChemBase ID: 170751
• Molecular Formular: C7H7N3O2
• Molecular Mass: 165.14938
• Monoisotopic Mass: 165.05382648
• SMILES: [nH]1c(nc2c(c1=O)cc[nH]2)OC
• Canonical SMILES: COc1[nH]c(=O)c2c(n1)[nH]cc2
• InChI: InChI=1S/C7H7N3O2/c1-12-7-9-5-4(2-3-8-5)6(11)10-7/h2-3H,1H3,(H2,8,9,10,11)
• InChIKey: VBKWGPQGJOITCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-3H,4H,7H-pyrrolo[2,3-d]pyrimidin-4-one
• IUPAC Traditional name: 2-methoxy-3H,7H-pyrrolo[2,3-d]pyrimidin-4-one
• Synonyms: 1,7-Dihydro-2-methoxy-4H-pyrrolo[2,3-d]pyrimidin-4-one; NSC 622774; 6-Hydroxy-2-methoxy-7-deazapurine

Database IDs

• CAS Number: 90057-07-1
• PubChem SID: 164226661
• PubChem CID: 360599

CALCULATED PROPERTIES

• Acid pKa: 8.342391
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.5320321
• LogD (pH = 7.4): 0.4926847
• Log P: 0.52884007
• Molar Refractivity: 43.2945 cm^3
• Polarizability: 15.316464 Å^3
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMF; Hot Methanol
• Apperance: Off-White Solid
• Melting Point: >250°C (dec.)

Safety Information

• Storage Condition: -20°C Freezer