[(2R,3R,4R,5R)-3,4-bis(acetyloxy)-5-(5-acetamido-3-oxo-2,3-dihydro-1,2,4-triazin-2-yl)oxolan-2-yl]methyl acetate

• ChemBase ID: 182742
• Molecular Formular: C16H20N4O9
• Molecular Mass: 412.3514
• Monoisotopic Mass: 412.12302824
• SMILES: n1([C@H]2[C@@H]([C@@H]([C@H](O2)COC(=O)C)OC(=O)C)OC(=O)C)c(=O)nc(cn1)NC(=O)C
• Canonical SMILES: CC(=O)O[C@@H]1[C@H](OC(=O)C)[C@H](O[C@H]1n1ncc(nc1=O)NC(=O)C)COC(=O)C
• InChI: InChI=1S/C16H20N4O9/c1-7(21)18-12-5-17-20(16(25)19-12)15-14(28-10(4)24)13(27-9(3)23)11(29-15)6-26-8(2)22/h5,11,13-15H,6H2,1-4H3,(H,18,19,21,25)/t11-,13-,14-,15-/m1/s1
• InChIKey: KPWRZHUNKUNRSC-NMFUWQPSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2R,3R,4R,5R)-3,4-bis(acetyloxy)-5-(5-acetamido-3-oxo-2,3-dihydro-1,2,4-triazin-2-yl)oxolan-2-yl]methyl acetate
• IUPAC Traditional name: [(2R,3R,4R,5R)-3,4-bis(acetyloxy)-5-(5-acetamido-3-oxo-1,2,4-triazin-2-yl)oxolan-2-yl]methyl acetate

Database IDs

• PubChem SID: 164238652
• PubChem CID: 14550538

CALCULATED PROPERTIES

• Acid pKa: 12.873425
• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): -1.5194628
• LogD (pH = 7.4): -1.5194641
• Log P: -1.5194628
• Molar Refractivity: 89.4957 cm^3
• Polarizability: 36.05748 Å^3
• Polar Surface Area: 162.26 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds