(2S)-6-(3,7-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-1-yl)hexan-2-yl acetate

• ChemBase ID: 159331
• Molecular Formular: C15H22N4O4
• Molecular Mass: 322.35958
• Monoisotopic Mass: 322.1641052
• SMILES: n1(c(=O)n(c2c(c1=O)n(cn2)C)C)CCCC[C@H](C)OC(=O)C
• Canonical SMILES: CC(=O)O[C@H](CCCCn1c(=O)c2n(C)cnc2n(c1=O)C)C
• InChI: InChI=1S/C15H22N4O4/c1-10(23-11(2)20)7-5-6-8-19-14(21)12-13(16-9-17(12)3)18(4)15(19)22/h9-10H,5-8H2,1-4H3/t10-/m0/s1
• InChIKey: NLTCMPQBQCXKHK-JTQLQIEISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-6-(3,7-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-1-yl)hexan-2-yl acetate
• IUPAC Traditional name: (2S)-6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl acetate
• Synonyms: 1-[5-(Acetyloxy)hexyl]-3,7-dihydro-3,7-dimethyl-1H-purine-2,6-dione; 5'-O-Acetyl (R)-Lisofylline

Database IDs

• CAS Number: 174455-55-1
• PubChem SID: 162253466
• PubChem CID: 71312941

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.64384377
• LogD (pH = 7.4): 0.6438439
• Log P: 0.6438439
• Molar Refractivity: 83.8048 cm^3
• Polarizability: 31.51431 Å^3
• Polar Surface Area: 84.74 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate; Methanol
• Apperance: White Solid

DETAILS

Toronto Research Chemicals - A179500

(R)-Lisofylline intermediate.