2-[(acetyloxy)methyl]-4-(2-amino-6-chloro-9H-purin-9-yl)butyl acetate

• ChemBase ID: 287532
• Molecular Formular: C14H18ClN5O4
• Molecular Mass: 355.77682
• Monoisotopic Mass: 355.10473176
• SMILES: Clc1c2ncn(CCC(COC(=O)C)COC(=O)C)c2nc(N)n1
• Canonical SMILES: CC(=O)OCC(CCn1cnc2c1nc(N)nc2Cl)COC(=O)C
• InChI: InChI=1S/C14H18ClN5O4/c1-8(21)23-5-10(6-24-9(2)22)3-4-20-7-17-11-12(15)18-14(16)19-13(11)20/h7,10H,3-6H2,1-2H3,(H2,16,18,19)
• InChIKey: KXPSHSVVYGZKAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(acetyloxy)methyl]-4-(2-amino-6-chloro-9H-purin-9-yl)butyl acetate
• IUPAC Traditional name: 2-[(acetyloxy)methyl]-4-(2-amino-6-chloropurin-9-yl)butyl acetate
• Synonyms: 2-(2-(2-Amino-6-chloro-9H-purin-9-yl)ethyl)propane-1,3-diyl diacetate

Database IDs

• CAS Number: 97845-60-8
• MDL Number: MFCD08458206
• PubChem SID: 180673063
• PubChem CID: 10155164

CALCULATED PROPERTIES

• Acid pKa: 16.312132
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.34052178
• LogD (pH = 7.4): 0.34053567
• Log P: 0.34053585
• Molar Refractivity: 87.4014 cm^3
• Polarizability: 33.490406 Å^3
• Polar Surface Area: 122.22 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%