6-[(1-methyl-4-nitro-1H-imidazol-5-yl)sulfanyl]-1H-purine

• ChemBase ID: 798282
• Molecular Formular: C9H7N7O2S
• Molecular Mass: 277.26258
• Monoisotopic Mass: 277.0381935
• SMILES: c1nc2c([nH]cnc2n1)Sc1n(cnc1[N+](=O)[O-])C
• Canonical SMILES: Cn1cnc(c1Sc1[nH]cnc2c1ncn2)[N+](=O)[O-]
• InChI: InChI=1S/C9H7N7O2S/c1-15-4-14-7(16(17)18)9(15)19-8-5-6(11-2-10-5)12-3-13-8/h2-4H,1H3,(H,10,11,12,13)
• InChIKey: LMEKQMALGUDUQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(1-methyl-4-nitro-1H-imidazol-5-yl)sulfanyl]-1H-purine
• IUPAC Traditional name: 6-[(3-methyl-5-nitroimidazol-4-yl)sulfanyl]-1H-purine
• Synonyms: 6-((1-methyl-4-nitro-1h-imidazol-5-yl)thio)-1h-purine

Database IDs

• CAS Number: 446-86-6

CALCULATED PROPERTIES

• Molar Refractivity: 68.6323 cm^3
• Polarizability: 25.457264 Å^3
• Polar Surface Area: 115.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 4.8215714
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.43527767
• LogD (pH = 7.4): 0.042398937
• Log P: 1.0244266

PROPERTIES

Product Information

• Purity: 97%