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

• ChemBase ID: 153570
• Molecular Formular: C16H18N4O8
• Molecular Mass: 394.33612
• Monoisotopic Mass: 394.11246356
• SMILES: CC(=O)OCC1[C@H]([C@H]([C@@H](O1)n1cnc2c1nc[nH]c2=O)OC(=O)C)OC(=O)C
• Canonical SMILES: CC(=O)O[C@@H]1[C@H](OC(=O)C)C(O[C@H]1n1cnc2c1nc[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-MJRKIIJRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3R,4R,5R)-3,4-bis(acetyloxy)-5-(6-oxo-6,9-dihydro-1H-purin-9-yl)oxolan-2-yl]methyl acetate
• IUPAC Traditional name: [(3R,4R,5R)-3,4-bis(acetyloxy)-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl acetate
• Synonyms: Inosine 2′,3′,5′-triacetate; 2′,3′,5′-Tri-O-acetylinosine

Database IDs

• CAS Number: 3181-38-2
• EC Number: 221-669-7
• MDL Number: MFCD00038617
• PubChem SID: 162247709; 24900323
• PubChem CID: 16220032

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

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

Product Information

• Empirical Formula (Hill Notation): C16H18N4O8