7H-purine-2,6-diol

• ChemBase ID: 130197
• Molecular Formular: C5H4N4O2
• Molecular Mass: 152.11086
• Monoisotopic Mass: 152.03342539
• SMILES: c1[nH]c2c(n1)nc(nc2O)O
• Canonical SMILES: Oc1nc(O)c2c(n1)nc[nH]2
• InChI: InChI=1S/C5H4N4O2/c10-4-2-3(7-1-6-2)8-5(11)9-4/h1H,(H3,6,7,8,9,10,11)
• InChIKey: LRFVTYWOQMYALW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7H-purine-2,6-diol
• IUPAC Traditional name: purine-2,6-diol
• Synonyms: 1H-Purine-2,6-diol; Xanthine

Database IDs

• CAS Number: 69-89-6
• PubChem SID: 162224481
• PubChem CID: 1188
• CHEBI ID: 17712
• CHEMBL: 1424
• Chemspider ID: 1151
• DrugBank ID: DB02134
• KEGG ID: C00385
• Unique Ingredient Identifier: 1AVZ07U9S7
• Wikipedia Title: Xanthine

CALCULATED PROPERTIES

• Acid pKa: 9.225267
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.32699227
• LogD (pH = 7.4): 0.32132506
• Log P: 0.3271111
• Molar Refractivity: 37.4269 cm^3
• Polarizability: 13.540301 Å^3
• Polar Surface Area: 94.92 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: 1 g/ 14.5 L @ 16 °C; 1 g/1.4 L @ 100 °C in water
• Apperance: White solid
• Melting Point: decomposes

Safety Information

• Safety Statements: R
• NFPA704:
  

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