[(2R,3R,4R)-3,4-bis(acetyloxy)-5-(2-amino-6-oxo-6,9-dihydro-1H-purin-9-yl)oxolan-2-yl]methyl acetate

• ChemBase ID: 182641
• Molecular Formular: C16H19N5O8
• Molecular Mass: 409.35076
• Monoisotopic Mass: 409.12336259
• SMILES: c12n(C3[C@@H]([C@@H]([C@H](O3)COC(=O)C)OC(=O)C)OC(=O)C)cnc1c(=O)[nH]c(n2)N
• Canonical SMILES: CC(=O)O[C@@H]1[C@H](OC(=O)C)[C@H](OC1n1cnc2c1nc(N)[nH]c2=O)COC(=O)C
• InChI: InChI=1S/C16H19N5O8/c1-6(22)26-4-9-11(27-7(2)23)12(28-8(3)24)15(29-9)21-5-18-10-13(21)19-16(17)20-14(10)25/h5,9,11-12,15H,4H2,1-3H3,(H3,17,19,20,25)/t9-,11-,12-,15?/m1/s1
• InChIKey: ULXDFYDZZFYGIY-FJFSNTMWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2R,3R,4R)-3,4-bis(acetyloxy)-5-(2-amino-6-oxo-6,9-dihydro-1H-purin-9-yl)oxolan-2-yl]methyl acetate
• IUPAC Traditional name: [(2R,3R,4R)-3,4-bis(acetyloxy)-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl acetate

Database IDs

• PubChem SID: 164238551
• PubChem CID: 16395496

CALCULATED PROPERTIES

• Acid pKa: 10.157907
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): -1.382895
• LogD (pH = 7.4): -1.3835119
• Log P: -1.382842
• Molar Refractivity: 92.0756 cm^3
• Polarizability: 35.89212 Å^3
• Polar Surface Area: 173.43 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds