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

• ChemBase ID: 298794
• Molecular Formular: C6H6N4O
• Molecular Mass: 150.13804
• Monoisotopic Mass: 150.05416083
• SMILES: c1c[nH]c2c1c(=O)[nH]c(=N)[nH]2
• Canonical SMILES: N=c1[nH]c(=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-imino-1H,2H,3H,4H,7H-pyrrolo[2,3-d]pyrimidin-4-one
• IUPAC Traditional name: 2-imino-1H,3H,7H-pyrrolo[2,3-d]pyrimidin-4-one
• Synonyms: 2-Amino-4-hydroxypyrrolo[2,3-d]pyrimidine; 7-Deazaguanine

Database IDs

• CAS Number: 7355-55-7
• MDL Number: MFCD00079103
• PubChem SID: 180684325
• PubChem CID: 96253

CALCULATED PROPERTIES

• Acid pKa: 11.18362
• H Acceptors: 3
• H Donor: 4
• LogD (pH = 5.5): 0.5682289
• LogD (pH = 7.4): 0.5781226
• Log P: 0.5787842
• Molar Refractivity: 50.2602 cm^3
• Polarizability: 13.924921 Å^3
• Polar Surface Area: 80.77 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 97%