2-[(2-acetamido-6-oxo-6,7-dihydro-1H-purin-7-yl)methoxy]ethyl acetate

• ChemBase ID: 181801
• Molecular Formular: C12H15N5O5
• Molecular Mass: 309.278
• Monoisotopic Mass: 309.10731861
• SMILES: c12c(c(=O)[nH]c(n1)NC(=O)C)n(cn2)COCCOC(=O)C
• Canonical SMILES: CC(=O)OCCOCn1cnc2c1c(=O)[nH]c(n2)NC(=O)C
• InChI: InChI=1S/C12H15N5O5/c1-7(18)14-12-15-10-9(11(20)16-12)17(5-13-10)6-21-3-4-22-8(2)19/h5H,3-4,6H2,1-2H3,(H2,14,15,16,18,20)
• InChIKey: SJBOYFXLWONEHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-acetamido-6-oxo-6,7-dihydro-1H-purin-7-yl)methoxy]ethyl acetate
• IUPAC Traditional name: 2-[(2-acetamido-6-oxo-1H-purin-7-yl)methoxy]ethyl acetate

Database IDs

• PubChem SID: 164237711
• PubChem CID: 2788867

CALCULATED PROPERTIES

• Acid pKa: 9.560075
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.137717
• LogD (pH = 7.4): -1.1403345
• Log P: -1.1376832
• Molar Refractivity: 74.9718 cm^3
• Polarizability: 27.641191 Å^3
• Polar Surface Area: 123.91 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds