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

• ChemBase ID: 164093
• Molecular Formular: C10H12ClN5O3
• Molecular Mass: 285.68698
• Monoisotopic Mass: 285.06286695
• SMILES: n1c(nc2c(c1Cl)ncn2COCCOC(=O)C)N
• Canonical SMILES: CC(=O)OCCOCn1cnc2c1nc(N)nc2Cl
• InChI: InChI=1S/C10H12ClN5O3/c1-6(17)19-3-2-18-5-16-4-13-7-8(11)14-10(12)15-9(7)16/h4H,2-3,5H2,1H3,(H2,12,14,15)
• InChIKey: RAEGIEVTUAVTJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-amino-6-chloro-9H-purin-9-yl)methoxy]ethyl acetate
• IUPAC Traditional name: 2-[(2-amino-6-chloropurin-9-yl)methoxy]ethyl acetate
• Synonyms: 2-[(2-Amino-6-chloro-9H-purin-9-yl)methoxy]-ethanol 1-Acetate; 2-[(2-Amino-6-chloro-9H-purin-9-yl)methoxy]-ethanol Acetate (ester); Acetyl 2-[(2-Amine-1,6-dihydro-6-chloro-9H-purin-9yl)methoxy]ethyl Ester; 6-Chloro Acyclovir Acetate

Database IDs

• CAS Number: 81777-48-2
• PubChem SID: 162258228
• PubChem CID: 472813

CALCULATED PROPERTIES

• Acid pKa: 16.283724
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.41535592
• LogD (pH = 7.4): 0.41536242
• Log P: 0.4153625
• Molar Refractivity: 68.2914 cm^3
• Polarizability: 26.134396 Å^3
• Polar Surface Area: 105.15 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

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