2-[(6-chloro-2-formamido-9H-purin-9-yl)methoxy]ethyl acetate

• ChemBase ID: 159278
• Molecular Formular: C11H12ClN5O4
• Molecular Mass: 313.69708
• Monoisotopic Mass: 313.05778157
• SMILES: n1c(nc2c(c1Cl)ncn2COCCOC(=O)C)NC=O
• Canonical SMILES: O=CNc1nc(Cl)c2c(n1)n(COCCOC(=O)C)cn2
• InChI: InChI=1S/C11H12ClN5O4/c1-7(19)21-3-2-20-6-17-4-13-8-9(12)15-11(14-5-18)16-10(8)17/h4-5H,2-3,6H2,1H3,(H,14,15,16,18)
• InChIKey: NPPBJPXEAAUVRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(6-chloro-2-formamido-9H-purin-9-yl)methoxy]ethyl acetate
• IUPAC Traditional name: 2-[(6-chloro-2-formamidopurin-9-yl)methoxy]ethyl acetate
• Synonyms: Acetyl 2-[(2-Formamide-1,6-dihydro-6-chloro-9H-purin-9yl)methoxy]ethyl Ester

Database IDs

• PubChem SID: 162253413
• PubChem CID: 71312890

CALCULATED PROPERTIES

• Acid pKa: 12.157889
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.4332995
• LogD (pH = 7.4): 0.43329293
• Log P: 0.43330014
• Molar Refractivity: 73.9635 cm^3
• Polarizability: 28.106709 Å^3
• Polar Surface Area: 108.23 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Methanol
• Apperance: Off-white Solid

DETAILS

Toronto Research Chemicals - A176020

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