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

• ChemBase ID: 796272
• Molecular Formular: C6H5N5O4
• Molecular Mass: 211.135
• Monoisotopic Mass: 211.03415367
• SMILES: c1([nH]c2c(=O)[nH]c(=O)n(c2n1)C)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1[nH]c2c(n1)n(C)c(=O)[nH]c2=O
• InChI: InChI=1S/C6H5N5O4/c1-10-3-2(4(12)9-6(10)13)7-5(8-3)11(14)15/h1H3,(H,7,8)(H,9,12,13)
• InChIKey: CUKVQGUXYGJJJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 93703-23-2

CALCULATED PROPERTIES

• Acid pKa: 2.6853704
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.275777
• LogD (pH = 7.4): -1.2806323
• Log P: -0.36876354
• Molar Refractivity: 45.8316 cm^3
• Polarizability: 16.459412 Å^3
• Polar Surface Area: 121.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%