(3S,4R)-5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl acetate

• ChemBase ID: 166776
• Molecular Formular: C10H17NO7
• Molecular Mass: 263.24448
• Monoisotopic Mass: 263.10050189
• SMILES: [C@@H]1([C@@H](C(C(OC1CO)O)NC(=O)C)O)OC(=O)C
• Canonical SMILES: OCC1OC(O)C([C@H]([C@@H]1OC(=O)C)O)NC(=O)C
• InChI: InChI=1S/C10H17NO7/c1-4(13)11-7-8(15)9(17-5(2)14)6(3-12)18-10(7)16/h6-10,12,15-16H,3H2,1-2H3,(H,11,13)/t6?,7?,8-,9-,10?/m1/s1
• InChIKey: IUMAERNNNSJETG-CTOGJURTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl acetate
• IUPAC Traditional name: (3S,4R)-5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl acetate
• Synonyms: N-(9-Acetyl-6,9-dihydro-6-oxo-1H-purin-2-yl)acetamide; 2,9-Diacetylguanine; N 2,9-Diacetylguanine

Database IDs

• CAS Number: 3056-33-5
• PubChem SID: 162260909
• PubChem CID: 71315874

CALCULATED PROPERTIES

• Acid pKa: 11.607993
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -2.7794495
• LogD (pH = 7.4): -2.7794752
• Log P: -2.779449
• Molar Refractivity: 56.1762 cm^3
• Polarizability: 23.252766 Å^3
• Polar Surface Area: 125.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO
• Apperance: White to Off-White Powder
• Melting Point: >253°C (dec.)

Safety Information

• Storage Condition: -20°C Freezer