3-(acetyloxy)-2-[(2-acetamido-6-oxo-6,9-dihydro-1H-purin-9-yl)methoxy]propyl acetate

• ChemBase ID: 159061
• Molecular Formular: C15H19N5O7
• Molecular Mass: 381.34066
• Monoisotopic Mass: 381.12844797
• SMILES: c1(=O)[nH]c(nc2c1ncn2COC(COC(=O)C)COC(=O)C)NC(=O)C
• Canonical SMILES: CC(=O)OCC(OCn1cnc2c1nc(NC(=O)C)[nH]c2=O)COC(=O)C
• InChI: InChI=1S/C15H19N5O7/c1-8(21)17-15-18-13-12(14(24)19-15)16-6-20(13)7-27-11(4-25-9(2)22)5-26-10(3)23/h6,11H,4-5,7H2,1-3H3,(H2,17,18,19,21,24)
• InChIKey: PEZKHGVZZSQDPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(acetyloxy)-2-[(2-acetamido-6-oxo-6,9-dihydro-1H-purin-9-yl)methoxy]propyl acetate
• IUPAC Traditional name: 3-(acetyloxy)-2-[(2-acetamido-6-oxo-1H-purin-9-yl)methoxy]propyl acetate
• Synonyms: N-[9-[[2-(Acetyloxy)-1-[(acetyloxy)methyl]ethoxy]methyl]-6,9-dihydro-6-oxo-1H-purin-2-yl]-acetamide; N-Acetyl-di-O-acetyl Ganciclovir

Database IDs

• CAS Number: 86357-14-4
• PubChem SID: 162253196
• PubChem CID: 10134423

CALCULATED PROPERTIES

• Acid pKa: 9.038366
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -1.3663251
• LogD (pH = 7.4): -1.3749462
• Log P: -1.3662101
• Molar Refractivity: 88.7761 cm^3
• Polarizability: 34.0091 Å^3
• Polar Surface Area: 150.21 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Light Brown Solid

DETAILS

Toronto Research Chemicals - A167985

Ganciclovir derivative.