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

• ChemBase ID: 218796
• Molecular Formular: C16H18N4O8
• Molecular Mass: 394.33612
• Monoisotopic Mass: 394.11246356
• SMILES: n1(c2c(nc1)c(=O)[nH]cn2)C1[C@@H]([C@@H]([C@H](O1)COC(=O)C)OC(=O)C)OC(=O)C
• Canonical SMILES: CC(=O)O[C@@H]1[C@H](OC(=O)C)[C@H](OC1n1cnc2c1nc[nH]c2=O)COC(=O)C
• InChI: InChI=1S/C16H18N4O8/c1-7(21)25-4-10-12(26-8(2)22)13(27-9(3)23)16(28-10)20-6-19-11-14(20)17-5-18-15(11)24/h5-6,10,12-13,16H,4H2,1-3H3,(H,17,18,24)/t10-,12-,13-,16?/m1/s1
• InChIKey: SFEQTFDQPJQUJM-AARXTDBFSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164274706
• PubChem CID: 16408743

CALCULATED PROPERTIES

• Acid pKa: 8.933924
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -1.1553084
• LogD (pH = 7.4): -1.1662351
• Log P: -1.1551619
• Molar Refractivity: 88.7863 cm^3
• Polarizability: 34.722054 Å^3
• Polar Surface Area: 147.41 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds