2-amino-4-oxo-4H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile

• ChemBase ID: 64546
• Molecular Formular: C7H3N5O
• Molecular Mass: 173.13162
• Monoisotopic Mass: 173.03375974
• SMILES: C12=NC(=NC(=O)C1=C(C=N2)C#N)N
• Canonical SMILES: N#CC1=C2C(=O)N=C(N=C2N=C1)N
• InChI: InChI=1S/C7H3N5O/c8-1-3-2-10-5-4(3)6(13)12-7(9)11-5/h2H,(H2,9,12,13)
• InChIKey: CXOHWJIYWYQKAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-oxo-4H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
• IUPAC Traditional name: 2-amino-4-oxopyrrolo[2,3-d]pyrimidine-5-carbonitrile
• Synonyms: 2-Amino-5-cyano-4-oxo-4H-pyrrolo[2,3-d]pyrimidine; 2-Amino-4-oxo-4H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile; 2-Amino-5-cyanopyrrolo[2,3-d]pyrimidine-4-one

Database IDs

• CAS Number: 1000576-55-5
• MDL Number: MFCD09878565
• PubChem SID: 162030285
• PubChem CID: 3322988

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.8500177
• LogD (pH = 7.4): -1.8500168
• Log P: -1.8500168
• Molar Refractivity: 42.9899 cm^3
• Polarizability: 15.282223 Å^3
• Polar Surface Area: 103.96 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%