1-[(2R,3R,4S,5S)-4-azido-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 181183
• Molecular Formular: C9H10FN5O5
• Molecular Mass: 287.2046032
• Monoisotopic Mass: 287.06659667
• SMILES: n1([C@H]2[C@@H]([C@@H]([C@H](O2)CO)N=[N+]=[N-])O)c(=O)[nH]c(=O)c(c1)F
• Canonical SMILES: OC[C@H]1O[C@H]([C@@H]([C@@H]1N=[N+]=[N-])O)n1cc(F)c(=O)[nH]c1=O
• InChI: InChI=1S/C9H10FN5O5/c10-3-1-15(9(19)12-7(3)18)8-6(17)5(13-14-11)4(2-16)20-8/h1,4-6,8,16-17H,2H2,(H,12,18,19)/t4-,5-,6-,8-/m1/s1
• InChIKey: AWEWMNDSGXRWGS-UAKXSSHOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2R,3R,4S,5S)-4-azido-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 1-[(2R,3R,4S,5S)-4-azido-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-3H-pyrimidine-2,4-dione

Database IDs

• PubChem SID: 164237093
• PubChem CID: 7074855

CALCULATED PROPERTIES

• Acid pKa: 7.6743226
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -1.5123647
• LogD (pH = 7.4): -1.6920528
• Log P: -1.3954548
• Molar Refractivity: 59.061 cm^3
• Polarizability: 22.516968 Å^3
• Polar Surface Area: 128.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds