[3,4,5-tris(acetyloxy)-6-[6-(dimethylamino)-3,5-dioxo-2,3,4,5-tetrahydro-1,2,4-triazin-2-yl]oxan-2-yl]methyl acetate

• ChemBase ID: 192367
• Molecular Formular: C19H26N4O11
• Molecular Mass: 486.42994
• Monoisotopic Mass: 486.15980767
• SMILES: n1(C2C(C(C(C(O2)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)nc(c(=O)[nH]c1=O)N(C)C
• Canonical SMILES: CC(=O)OCC1OC(C(C(C1OC(=O)C)OC(=O)C)OC(=O)C)n1nc(N(C)C)c(=O)[nH]c1=O
• InChI: InChI=1S/C19H26N4O11/c1-8(24)30-7-12-13(31-9(2)25)14(32-10(3)26)15(33-11(4)27)18(34-12)23-19(29)20-17(28)16(21-23)22(5)6/h12-15,18H,7H2,1-6H3,(H,20,28,29)
• InChIKey: FJUIGBPJSWMBOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3,4,5-tris(acetyloxy)-6-[6-(dimethylamino)-3,5-dioxo-2,3,4,5-tetrahydro-1,2,4-triazin-2-yl]oxan-2-yl]methyl acetate
• IUPAC Traditional name: [3,4,5-tris(acetyloxy)-6-[6-(dimethylamino)-3,5-dioxo-4H-1,2,4-triazin-2-yl]oxan-2-yl]methyl acetate

Database IDs

• PubChem SID: 164248277
• PubChem CID: 4308566

CALCULATED PROPERTIES

• Acid pKa: 7.5315185
• H Acceptors: 9
• H Donor: 1
• LogD (pH = 5.5): -1.6020801
• LogD (pH = 7.4): -1.834693
• Log P: -1.5981059
• Molar Refractivity: 106.1389 cm^3
• Polarizability: 42.83048 Å^3
• Polar Surface Area: 179.44 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds