1-{(2S,5S)-4-FLUORO-5-[(TRITYLOXY)METHYL]TETRAHYDROFURAN-2-YL}PYRIMIDINE-2,4(1H,3H)-DIONE

Status : experimental

Chemical Classification

This compound belongs to the class of organic compounds known as benzylethers. These are aromatic ethers with the general formula ROCR’ (R = alkyl, aryl; R’=benzene).

Benzylethers

Organic compounds

Benzenoids

Benzene and substituted derivatives

Benzylethers

Calculated Property

kind Value Source
logP 4.3 ALOGPS
logS -5.6 ALOGPS
Water Solubility 1.17e-03 g/l ALOGPS
logP 5.18 ChemAxon
IUPAC Name 1-[(2R,4S,5R)-4-fluoro-5-[(triphenylmethoxy)methyl]oxolan-2-yl]-1,2,3,4-tetrahydropyrimidine-2,4-dione ChemAxon
Traditional IUPAC Name 1-[(2R,4S,5R)-4-fluoro-5-[(triphenylmethoxy)methyl]oxolan-2-yl]-3H-pyrimidine-2,4-dione ChemAxon
Molecular Weight 472.5075 ChemAxon
Monoisotopic Weight 472.179835503 ChemAxon
SMILES [H][C@]1(F)C[C@@]([H])(O[C@]1([H])COC(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1)N1C=CC(=O)NC1=O ChemAxon
Molecular Formula C28H25FN2O4 ChemAxon
InChI InChI=1S/C28H25FN2O4/c29-23-18-26(31-17-16-25(32)30-27(31)33)35-24(23)19-34-28(20-10-4-1-5-11-20,21-12-6-2-7-13-21)22-14-8-3-9-15-22/h1-17,23-24,26H,18-19H2,(H,30,32,33)/t23-,24+,26+/m0/s1 ChemAxon
InChIKey InChIKey=GJNIPWYJQUGERM-BFLUCZKCSA-N ChemAxon
Polar Surface Area (PSA) 67.87 ChemAxon
Refractivity 129.16 ChemAxon
Polarizability 48.78 ChemAxon
Rotatable Bond Count 7 ChemAxon
H Bond Acceptor Count 4 ChemAxon
H Bond Donor Count 1 ChemAxon
pKa (strongest acidic) 9.46 ChemAxon
pKa (strongest basic) -4 ChemAxon
Physiological Charge 0 ChemAxon
Number of Rings 5 ChemAxon
Bioavailability 1 ChemAxon
Rule of Five 0 ChemAxon
Ghose Filter 1 ChemAxon
MDDR-Like Rule 1 ChemAxon

Target within organism

  • Deoxyuridine 5′-triphosphate nucleotidohydrolase, putative : in Plasmodium falciparum (isolate 3D7)
  • Deoxyuridine 5′-triphosphate nucleotidohydrolase, mitochondrial : in Human