7aH-[1,2,3]triazolo[4,5-d]pyrimidin-7-ol

• ChemBase ID: 108616
• Molecular Formular: C4H3N5O
• Molecular Mass: 137.09952
• Monoisotopic Mass: 137.03375974
• SMILES: OC1=NC=NC2=NN=NC12
• Canonical SMILES: OC1=NC=NC2=NN=NC12
• InChI: InChI=1S/C4H3N5O/c10-4-2-3(5-1-6-4)8-9-7-2/h1-2H,(H,5,6,7,8,10)
• InChIKey: LDKPKEKEAANEIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7aH-[1,2,3]triazolo[4,5-d]pyrimidin-7-ol
• IUPAC Traditional name: 7aH-[1,2,3]triazolo[4,5-d]pyrimidin-7-ol
• Synonyms: 8-AZHYPOXANTHINE

Database IDs

• CAS Number: 2683-90-1
• PubChem SID: 162095657
• PubChem CID: 409610

CALCULATED PROPERTIES

• Acid pKa: 3.259276
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -3.0700152
• LogD (pH = 7.4): -4.3118567
• Log P: -0.84746456
• Molar Refractivity: 32.8313 cm^3
• Polarizability: 11.168023 Å^3
• Polar Surface Area: 82.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05208081

MP Biomedicals Rare Chemical collection