N-{1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxo-1,2-dihydropyrimidin-4-yl}-3,4,5-trimethoxybenzamide

• ChemBase ID: 203122
• Molecular Formular: C19H23N3O9
• Molecular Mass: 437.40062
• Monoisotopic Mass: 437.14342933
• SMILES: n1([C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)c(=O)nc(cc1)NC(=O)c1cc(c(c(c1)OC)OC)OC
• Canonical SMILES: OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1ccc(nc1=O)NC(=O)c1cc(OC)c(c(c1)OC)OC
• InChI: InChI=1S/C19H23N3O9/c1-28-10-6-9(7-11(29-2)16(10)30-3)17(26)20-13-4-5-22(19(27)21-13)18-15(25)14(24)12(8-23)31-18/h4-7,12,14-15,18,23-25H,8H2,1-3H3,(H,20,21,26,27)/t12-,14-,15-,18-/m1/s1
• InChIKey: TVKSGGGVKVRUJI-SCFUHWHPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxo-1,2-dihydropyrimidin-4-yl}-3,4,5-trimethoxybenzamide
• IUPAC Traditional name: N-{1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl}-3,4,5-trimethoxybenzamide

Database IDs

• PubChem SID: 164259032
• PubChem CID: 16400546

CALCULATED PROPERTIES

• Acid pKa: 12.116035
• H Acceptors: 10
• H Donor: 4
• LogD (pH = 5.5): -1.4849151
• LogD (pH = 7.4): -1.4849228
• Log P: -1.484915
• Molar Refractivity: 104.0487 cm^3
• Polarizability: 40.368954 Å^3
• Polar Surface Area: 159.38 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds