2-[(acetyloxy)methyl]-4-(2-amino-6-chloro-9H-purin-9-yl)(3,3,4,4-2H4)butyl acetate

• ChemBase ID: 158977
• Molecular Formular: C14H18ClN5O4
• Molecular Mass: 355.77682
• Monoisotopic Mass: 355.10473176
• SMILES: n1c(nc2c(c1Cl)ncn2CCC(COC(=O)C)COC(=O)C)N
• 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)(3,3,4,4-^2H₄)butyl acetate
• IUPAC Traditional name: 2-[(acetyloxy)methyl]-4-(2-amino-6-chloropurin-9-yl)(3,3,4,4-^2H₄)butyl acetate
• Synonyms: 2-[2-(2-Amino-6-chloro-9H-purin-9-yl)ethyl-1,1,2,2-d4]-1,3-propanediol 1,3-Diacetate; 9-(4-Acetoxy-3-acetoxymethylbutyl)-2-amino-6-chloropurine-d4

Database IDs

• CAS Number: 1020718-81-3
• PubChem SID: 162253112
• PubChem CID: 45038075

CALCULATED PROPERTIES

• Acid pKa: 16.312132
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.34052396
• LogD (pH = 7.4): 0.3405357
• Log P: 0.34053585
• Molar Refractivity: 87.4014 cm^3
• Polarizability: 33.565617 Å^3
• Polar Surface Area: 122.22 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate; Methanol
• Apperance: White Solid
• Melting Point: 132-134°C

DETAILS

Toronto Research Chemicals - A164152

A deuterated synthetic intermediate.