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

• ChemBase ID: 252051
• Molecular Formular: C9H11FN4O4S
• Molecular Mass: 290.2714432
• Monoisotopic Mass: 290.04850407
• SMILES: c12c(c(=O)n(c(=O)n1C)C)n(cn2)CCS(=O)(=O)F
• Canonical SMILES: Cn1c(=O)n(C)c2c(c1=O)n(cn2)CCS(=O)(=O)F
• InChI: InChI=1S/C9H11FN4O4S/c1-12-7-6(8(15)13(2)9(12)16)14(5-11-7)3-4-19(10,17)18/h5H,3-4H2,1-2H3
• InChIKey: AVLREITXGMHJPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07850239
• PubChem SID: 164307961
• PubChem CID: 16227083

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.0475479
• LogD (pH = 7.4): -1.0475478
• Log P: -1.0475478
• Molar Refractivity: 63.4542 cm^3
• Polarizability: 23.981987 Å^3
• Polar Surface Area: 92.58 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.239

Product Information

• Purity: 95%