2-(8-chloro-1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-7-yl)ethane-1-sulfonyl fluoride

• ChemBase ID: 252047
• Molecular Formular: C9H10ClFN4O4S
• Molecular Mass: 324.7165032
• Monoisotopic Mass: 324.00953172
• SMILES: c12c(c(=O)n(c(=O)n2C)C)n(c(n1)Cl)CCS(=O)(=O)F
• Canonical SMILES: Cn1c(=O)n(C)c2c(c1=O)n(CCS(=O)(=O)F)c(n2)Cl
• InChI: InChI=1S/C9H10ClFN4O4S/c1-13-6-5(7(16)14(2)9(13)17)15(8(10)12-6)3-4-20(11,18)19/h3-4H2,1-2H3
• InChIKey: AAKRTYJRAGBIJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(8-chloro-1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-7-yl)ethane-1-sulfonyl fluoride
• IUPAC Traditional name: 2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)ethanesulfonyl fluoride
• Synonyms: 2-(8-chloro-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)ethanesulfonyl fluoride

Database IDs

• MDL Number: MFCD07850236
• PubChem SID: 164307957
• PubChem CID: 16227080

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.1335335
• LogD (pH = 7.4): -0.1335335
• Log P: -0.1335335
• Molar Refractivity: 68.4801 cm^3
• Polarizability: 26.057299 Å^3
• Polar Surface Area: 92.58 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.509

Product Information

• Purity: 95%