Metabolite 5-fluorocytosine
- Name
- 5-fluorocytosine
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 129.0925
Monoisotopic: 129.03383997 - Chemical Formula
- C4H4FN3O
- InChI Key
- XRECTZIEBJDKEO-UHFFFAOYSA-N
- InChI
- InChI=1S/C4H4FN3O/c5-2-1-7-4(9)8-3(2)6/h1H,(H3,6,7,8,9)
- IUPAC Name
- 4-amino-5-fluoro-1,2-dihydropyrimidin-2-one
- SMILES
- NC1=NC(=O)NC=C1F
- Reactions
- Emtricitabine 5-fluorocytosine
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 116.1501977 predictedDarkChem Lite v0.1.0 [M-H]- 123.65211 predictedDeepCCS 1.0 (2019) [M-H]- 116.1501977 predictedDarkChem Lite v0.1.0 [M-H]- 123.65211 predictedDeepCCS 1.0 (2019) [M+H]+ 115.4500977 predictedDarkChem Lite v0.1.0 [M+H]+ 126.363304 predictedDeepCCS 1.0 (2019) [M+H]+ 115.4500977 predictedDarkChem Lite v0.1.0 [M+H]+ 126.363304 predictedDeepCCS 1.0 (2019) [M+Na]+ 116.1824977 predictedDarkChem Lite v0.1.0 [M+Na]+ 135.10094 predictedDeepCCS 1.0 (2019) [M+Na]+ 116.1824977 predictedDarkChem Lite v0.1.0 [M+Na]+ 135.10094 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0015231
- ChemSpider
- 3249
- ChEBI
- 5100
- ChEMBL
- CHEMBL1463
- ZINC
- ZINC000000896546
- PharmGKB
- PA449654
- PDBe Ligand
- 1LD
- Wikipedia
- Flucytosine
- Predicted Properties
Property Value Source Water Solubility 2.14 mg/mL ALOGPS logP -0.69 ALOGPS logP -1 Chemaxon logS -1.8 ALOGPS pKa (Strongest Acidic) 8.31 Chemaxon pKa (Strongest Basic) 1.78 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 67.48 Å2 Chemaxon Rotatable Bond Count 0 Chemaxon Refractivity 28.15 m3·mol-1 Chemaxon Polarizability 10.04 Å3 Chemaxon Number of Rings 1 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon