2-amino-1H,4H,7H-pyrrolo[2,3-d]pyrimidin-4-one

• ChemBase ID: 293506
• Molecular Formular: C6H6N4O
• Molecular Mass: 150.13804
• Monoisotopic Mass: 150.05416083
• SMILES: c1c[nH]c2c1c(=O)nc([nH]2)N
• Canonical SMILES: Nc1nc(=O)c2c([nH]1)[nH]cc2
• InChI: InChI=1S/C6H6N4O/c7-6-9-4-3(1-2-8-4)5(11)10-6/h1-2H,(H4,7,8,9,10,11)
• InChIKey: OLAFFPNXVJANFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-1H,4H,7H-pyrrolo[2,3-d]pyrimidin-4-one
• IUPAC Traditional name: 2-amino-1H,7H-pyrrolo[2,3-d]pyrimidin-4-one
• Synonyms: 2-Amino-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one

Database IDs

• CAS Number: 7355-55-7
• MDL Number: MFCD09033259
• PubChem SID: 180679037
• PubChem CID: 96253

CALCULATED PROPERTIES

• Acid pKa: 9.2676525
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.18375659
• LogD (pH = 7.4): 0.17827265
• Log P: 0.18384756
• Molar Refractivity: 39.7674 cm^3
• Polarizability: 14.103657 Å^3
• Polar Surface Area: 83.27 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%