5-amino-2H,3H,7H-[1,2,3]triazolo[4,5-d]pyrimidin-7-one

• ChemBase ID: 125541
• Molecular Formular: C4H4N6O
• Molecular Mass: 152.11416
• Monoisotopic Mass: 152.04465878
• SMILES: O=c1nc(nc2c1n[nH][nH]2)N
• Canonical SMILES: Nc1nc(=O)c2c(n1)[nH][nH]n2
• InChI: InChI=1S/C4H4N6O/c5-4-6-2-1(3(11)7-4)8-10-9-2/h(H4,5,6,7,8,9,10,11)
• InChIKey: LPXQRXLUHJKZIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-2H,3H,7H-[1,2,3]triazolo[4,5-d]pyrimidin-7-one
• IUPAC Traditional name: 8-azaguanine
• Synonyms: 8-Azaguanine

Database IDs

• CAS Number: 134-58-7
• PubChem SID: 162219891
• PubChem CID: 8646
• CHEMBL: 374107
• Chemspider ID: 8325
• Unique Ingredient Identifier: Q150359I72
• Wikipedia Title: 8-Azaguanine

CALCULATED PROPERTIES

• Acid pKa: 5.3783193
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -1.1555117
• LogD (pH = 7.4): -1.0019577
• Log P: -1.5259326
• Molar Refractivity: 55.7948 cm^3
• Polarizability: 12.7858515 Å^3
• Polar Surface Area: 104.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Insoluble in water
• Apperance: white to off-white crystalline powder
• Flash Point: 129.1 °C
• Density: 2.64 g/cm3

Safety Information

• RTECS: XZ6157000