1,2,4-tris(acetyloxy)-5-{7,8-dimethyl-2,4-dioxo-2H,3H,4H,10H-benzo[g]pteridin-10-yl}pentan-3-yl acetate

• ChemBase ID: 210254
• Molecular Formular: C25H28N4O10
• Molecular Mass: 544.51062
• Monoisotopic Mass: 544.18054312
• SMILES: c12c(nc3c(n1CC(C(C(OC(=O)C)COC(=O)C)OC(=O)C)OC(=O)C)cc(c(c3)C)C)c(=O)[nH]c(=O)n2
• Canonical SMILES: CC(=O)OC(C(C(OC(=O)C)COC(=O)C)OC(=O)C)Cn1c2cc(C)c(cc2nc2c1nc(=O)[nH]c2=O)C
• InChI: InChI=1S/C25H28N4O10/c1-11-7-17-18(8-12(11)2)29(23-21(26-17)24(34)28-25(35)27-23)9-19(37-14(4)31)22(39-16(6)33)20(38-15(5)32)10-36-13(3)30/h7-8,19-20,22H,9-10H2,1-6H3,(H,28,34,35)
• InChIKey: VKVDYPHLGLIXAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2,4-tris(acetyloxy)-5-{7,8-dimethyl-2,4-dioxo-2H,3H,4H,10H-benzo[g]pteridin-10-yl}pentan-3-yl acetate
• IUPAC Traditional name: 1,2,4-tris(acetyloxy)-5-{7,8-dimethyl-2,4-dioxo-3H-benzo[g]pteridin-10-yl}pentan-3-yl acetate

Database IDs

• PubChem SID: 164266164
• PubChem CID: 94186

CALCULATED PROPERTIES

• Acid pKa: 7.0369215
• H Acceptors: 9
• H Donor: 1
• LogD (pH = 5.5): 0.83567065
• LogD (pH = 7.4): 0.3397846
• Log P: 0.84796137
• Molar Refractivity: 132.8744 cm^3
• Polarizability: 50.91777 Å^3
• Polar Surface Area: 179.33 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds