2-(1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-7-yl)ethyl 4-methylbenzene-1-sulfonate

• ChemBase ID: 242706
• Molecular Formular: C16H18N4O5S
• Molecular Mass: 378.40292
• Monoisotopic Mass: 378.0997907
• SMILES: c12c(c(=O)n(c(=O)n1C)C)n(cn2)CCOS(=O)(=O)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)OCCn1cnc2c1c(=O)n(C)c(=O)n2C
• InChI: InChI=1S/C16H18N4O5S/c1-11-4-6-12(7-5-11)26(23,24)25-9-8-20-10-17-14-13(20)15(21)19(3)16(22)18(14)2/h4-7,10H,8-9H2,1-3H3
• InChIKey: HZMGDVXJMWMSIL-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)ethyl 4-methylbenzene-1-sulfonate
• IUPAC Traditional name: 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl 4-methylbenzenesulfonate
• Synonyms: 2-(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)ethyl 4-methylbenzenesulfonate

Database IDs

• MDL Number: MFCD06372776
• PubChem SID: 164298616
• PubChem CID: 4961673

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.328364
• LogD (pH = 7.4): 1.3283641
• Log P: 1.3283641
• Molar Refractivity: 94.0662 cm^3
• Polarizability: 35.997105 Å^3
• Polar Surface Area: 101.81 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.262

Product Information

• Purity: 95%