ethyl 4-(8-chloro-1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-7-yl)butanoate

• ChemBase ID: 83658
• Molecular Formular: C13H17ClN4O4
• Molecular Mass: 328.75148
• Monoisotopic Mass: 328.09383272
• SMILES: n1c(Cl)n(c2c1n(c(=O)n(c2=O)C)C)CCCC(=O)OCC
• Canonical SMILES: CCOC(=O)CCCn1c(Cl)nc2c1c(=O)n(C)c(=O)n2C
• InChI: InChI=1S/C13H17ClN4O4/c1-4-22-8(19)6-5-7-18-9-10(15-12(18)14)16(2)13(21)17(3)11(9)20/h4-7H2,1-3H3
• InChIKey: GDBGDYIBLCYSBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-(8-chloro-1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-7-yl)butanoate
• IUPAC Traditional name: ethyl 4-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)butanoate
• Synonyms: ethyl 4-(8-chloro-1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-7-yl)butanoate

Database IDs

• MDL Number: MFCD00126642
• PubChem SID: 162070775
• PubChem CID: 2780684

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.874728
• LogD (pH = 7.4): 0.874728
• Log P: 0.874728
• Molar Refractivity: 79.9138 cm^3
• Polarizability: 29.984486 Å^3
• Polar Surface Area: 84.74 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true