(5Z)-1-(4-fluorophenyl)-5-({[(2R,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino}methylidene)-1,3-diazinane-2,4,6-trione

• ChemBase ID: 210668
• Molecular Formular: C17H18FN3O8
• Molecular Mass: 411.3385232
• Monoisotopic Mass: 411.10779277
• SMILES: N1(C(=O)NC(=O)/C(=C/N[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2O)CO)O)O)/C1=O)c1ccc(cc1)F
• Canonical SMILES: OC[C@H]1O[C@@H](O)[C@@H]([C@H]([C@@H]1O)O)N/C=C\1/C(=O)NC(=O)N(C1=O)c1ccc(cc1)F
• InChI: InChI=1S/C17H18FN3O8/c18-7-1-3-8(4-2-7)21-15(26)9(14(25)20-17(21)28)5-19-11-13(24)12(23)10(6-22)29-16(11)27/h1-5,10-13,16,19,22-24,27H,6H2,(H,20,25,28)/b9-5-/t10-,11-,12-,13-,16-/m1/s1
• InChIKey: ZUZXJAQVPBATTD-CARRXDPWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5Z)-1-(4-fluorophenyl)-5-({[(2R,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino}methylidene)-1,3-diazinane-2,4,6-trione
• IUPAC Traditional name: (5Z)-1-(4-fluorophenyl)-5-({[(2R,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino}methylidene)-1,3-diazinane-2,4,6-trione

Database IDs

• PubChem SID: 164266578
• PubChem CID: 16403427

CALCULATED PROPERTIES

• Acid pKa: 7.285362
• H Acceptors: 9
• H Donor: 6
• LogD (pH = 5.5): -2.0113547
• LogD (pH = 7.4): -2.360106
• Log P: -2.004374
• Molar Refractivity: 91.3153 cm^3
• Polarizability: 35.761017 Å^3
• Polar Surface Area: 168.66 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Description: Isomers
• Classification: Derivatives & analogs of Natural Compounds