1H-purine-6-carbonitrile

• ChemBase ID: 108783
• Molecular Formular: C6H3N5
• Molecular Mass: 145.12152
• Monoisotopic Mass: 145.03884512
• SMILES: N#Cc1c2ncnc2nc[nH]1
• Canonical SMILES: N#Cc1[nH]cnc2c1ncn2
• InChI: InChI=1S/C6H3N5/c7-1-4-5-6(10-2-8-4)11-3-9-5/h2-3H,(H,8,9,10,11)
• InChIKey: NHYQQYMSESLQDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H-purine-6-carbonitrile
• IUPAC Traditional name: 6-cyanopurine
• Synonyms: 6-CYANOPURINE

Database IDs

• CAS Number: 2036-13-7
• PubChem SID: 162094345
• PubChem CID: 74858

CALCULATED PROPERTIES

• Acid pKa: 3.9388955
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.106517
• LogD (pH = 7.4): -1.1971278
• Log P: -0.20645529
• Molar Refractivity: 38.5552 cm^3
• Polarizability: 14.080947 Å^3
• Polar Surface Area: 78.25 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05208704

MP Biomedicals Rare Chemical collection