1H,4H,5H,6H,7H-[1,2,3]triazolo[4,5-d]pyrimidine-5,7-dione hydrate

• ChemBase ID: 155823
• Molecular Formular: C4H5N5O3
• Molecular Mass: 171.1142
• Monoisotopic Mass: 171.03923905
• SMILES: c12c([nH]c(=O)[nH]c1=O)nn[nH]2.O
• Canonical SMILES: O=c1[nH]c(=O)c2c([nH]1)nn[nH]2.O
• InChI: InChI=1S/C4H3N5O2.H2O/c10-3-1-2(8-9-7-1)5-4(11)6-3;/h(H3,5,6,7,8,9,10,11);1H2
• InChIKey: VKEGPGRANAWNIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H,4H,5H,6H,7H-[1,2,3]triazolo[4,5-d]pyrimidine-5,7-dione hydrate
• IUPAC Traditional name: 8-azaxanthine hydrate
• Synonyms: 2,6-Dihydroxy-8-azapurine; 8-Azaxanthine monohydrate

Database IDs

• CAS Number: 1468-26-4
• EC Number: 215-992-2
• MDL Number: MFCD00150528
• Beilstein Number: 10424
• PubChem SID: 24847186; 162249961
• PubChem CID: 6409639

CALCULATED PROPERTIES

• Acid pKa: 5.1687727
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.640585
• LogD (pH = 7.4): -1.6864951
• Log P: -0.16528562
• Molar Refractivity: 36.0115 cm^3
• Polarizability: 11.757485 Å^3
• Polar Surface Area: 99.77 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: XZ5950000
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥98.0% (HPLC)
• Empirical Formula (Hill Notation): C4H3N5O2 · H2O

DETAILS

Sigma Aldrich - 11460

Application
8-Azaxanthine monohydrate has been used to determine the crystal and molecular structure of 1,3-dimethyl-8-azaxanthine (HDAX) monohydrate by X-ray diffraction.