1,3-dimethyl-8-nitro-2,3,6,7-tetrahydro-1H-purine-2,6-dione

• ChemBase ID: 179748
• Molecular Formular: C7H7N5O4
• Molecular Mass: 225.16158
• Monoisotopic Mass: 225.04980373
• SMILES: c12c(c(=O)n(c(=O)n2C)C)[nH]c(n1)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1[nH]c2c(n1)n(C)c(=O)n(c2=O)C
• InChI: InChI=1S/C7H7N5O4/c1-10-4-3(5(13)11(2)7(10)14)8-6(9-4)12(15)16/h1-2H3,(H,8,9)
• InChIKey: ZWBASWPKNUWUSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dimethyl-8-nitro-2,3,6,7-tetrahydro-1H-purine-2,6-dione
• IUPAC Traditional name: 1,3-dimethyl-8-nitro-2,3,6,7-tetrahydro-1H-purine-2,6-dione
• Synonyms: 8-Nitrotheophylline

Database IDs

• CAS Number: 2099-73-2
• PubChem SID: 164235658
• PubChem CID: 225206

CALCULATED PROPERTIES

• Acid pKa: 0.9971118
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.0567335
• LogD (pH = 7.4): -1.0568299
• Log P: -0.14508747
• Molar Refractivity: 51.7325 cm^3
• Polarizability: 18.245855 Å^3
• Polar Surface Area: 115.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Application(s): Antiinflammator; Cardiant; Diuretic; Hypotensive