2-amino-9-[(1S,3R,4S)-4-[dimethyl(phenyl)silyl]-3-(hydroxymethyl)-2-methylidenecyclopentyl]-6,9-dihydro-1H-purin-6-one

• ChemBase ID: 165607
• Molecular Formular: C20H25N5O2Si
• Molecular Mass: 395.5303
• Monoisotopic Mass: 395.1777516
• SMILES: C1[C@@H]([C@H](C(=C)[C@H]1n1c2c(nc1)c(=O)[nH]c(n2)N)CO)[Si](C)(C)c1ccccc1
• Canonical SMILES: OC[C@H]1C(=C)[C@H](C[C@@H]1[Si](c1ccccc1)(C)C)n1cnc2c1nc(N)[nH]c2=O
• InChI: InChI=1S/C20H25N5O2Si/c1-12-14(10-26)16(28(2,3)13-7-5-4-6-8-13)9-15(12)25-11-22-17-18(25)23-20(21)24-19(17)27/h4-8,11,14-16,26H,1,9-10H2,2-3H3,(H3,21,23,24,27)/t14-,15-,16-/m0/s1
• InChIKey: UFYJQSNORIUZKS-JYJNAYRXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-9-[(1S,3R,4S)-4-[dimethyl(phenyl)silyl]-3-(hydroxymethyl)-2-methylidenecyclopentyl]-6,9-dihydro-1H-purin-6-one
• IUPAC Traditional name: 2-amino-9-[(1S,3R,4S)-4-[dimethyl(phenyl)silyl]-3-(hydroxymethyl)-2-methylidenecyclopentyl]-1H-purin-6-one
• Synonyms: 2-Amino-9-[(1S,3R,4S)-4-(dimethylphenylsilyl)-3-(hydroxymethyl)-2-methylenecyclopentyl]-1,9-dihydro-6H-purin-6-one; 4-Dehydroxy-4-dimethylphenylsilyl Entecavir

Database IDs

• CAS Number: 701278-07-1
• PubChem SID: 162259740
• PubChem CID: 44593789

CALCULATED PROPERTIES

• Acid pKa: 10.167014
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.5273228
• LogD (pH = 7.4): 1.5267129
• Log P: 1.5274
• Molar Refractivity: 105.3929 cm^3
• Polarizability: 41.712753 Å^3
• Polar Surface Area: 105.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - D229190

4-Dehydroxy-4-dimethylphenylsilyl Entecavir is an impurity of Entecavir (E558900).