Metabolite Gemcitabine Monophosphate
- Name
- Gemcitabine Monophosphate
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 343.178
Monoisotopic: 343.038092675 - Chemical Formula
- C9H12F2N3O7P
- InChI Key
- KNTREFQOVSMROS-QPPQHZFASA-N
- InChI
- InChI=1S/C9H12F2N3O7P/c10-9(11)6(15)4(3-20-22(17,18)19)21-7(9)14-2-1-5(12)13-8(14)16/h1-2,4,6-7,15H,3H2,(H2,12,13,16)(H2,17,18,19)/t4-,6-,7-/m1/s1
- IUPAC Name
- {[(2R,3R,5R)-5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy}phosphonic acid
- SMILES
- NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)C1(F)F
- Reactions
- Gemcitabine Gemcitabine Monophosphate
- Gemcitabine Monophosphate 2′,2′-difluorodeoxyuridine monophosphate
- Gemcitabine Monophosphate Gemcitabine diphosphate
- Gemcitabine diphosphate Gemcitabine triphosphate
- Gemcitabine Gemcitabine Monophosphate
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 165.58391 predictedDeepCCS 1.0 (2019) [M+H]+ 167.97948 predictedDeepCCS 1.0 (2019) [M+Na]+ 175.27846 predictedDeepCCS 1.0 (2019) - External Links
- ChemSpider
- 439295
- ChEMBL
- CHEMBL3236427
- ZINC
- ZINC000013516753
- PDBe Ligand
- U7B
- Predicted Properties
Property Value Source Water Solubility 14.5 mg/mL ALOGPS logP -0.12 ALOGPS logP -1.6 Chemaxon logS -1.4 ALOGPS pKa (Strongest Acidic) 1.15 Chemaxon pKa (Strongest Basic) 3.76 Chemaxon Physiological Charge -2 Chemaxon Hydrogen Acceptor Count 8 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 154.91 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 64.12 m3·mol-1 Chemaxon Polarizability 26.03 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon