Metabolite Gemcitabine diphosphate
- Name
- Gemcitabine diphosphate
- Description
- Not Available
- Structure
Structure for Gemcitabine diphosphate
- Synonyms
- Not Available
- UNII
- 6FIZ684IIK
- CAS number
- Not Available
- Weight
- Average: 423.158
Monoisotopic: 423.004423085 - Chemical Formula
- C9H13F2N3O10P2
- InChI Key
- FRQISCZGNNXEMD-QPPQHZFASA-N
- InChI
- InChI=1S/C9H13F2N3O10P2/c10-9(11)6(15)4(3-22-26(20,21)24-25(17,18)19)23-7(9)14-2-1-5(12)13-8(14)16/h1-2,4,6-7,15H,3H2,(H,20,21)(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}(hydroxy)phosphoryl)oxy]phosphonic acid
- SMILES
- NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP(O)(=O)OP(O)(O)=O)[C@@H](O)C1(F)F
- Reactions
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 198.962869 predictedDarkChem Lite v0.1.0 [M-H]- 171.38722 predictedDeepCCS 1.0 (2019) [M+H]+ 199.335169 predictedDarkChem Lite v0.1.0 [M+H]+ 173.78278 predictedDeepCCS 1.0 (2019) [M+Na]+ 199.401869 predictedDarkChem Lite v0.1.0 [M+Na]+ 181.07077 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0060639
- ChemSpider
- 4925716
- PDBe Ligand
- GCQ
- Predicted Properties
Property Value Source Water Solubility 14.1 mg/mL ALOGPS logP -0.13 ALOGPS logP -2.2 Chemaxon logS -1.5 ALOGPS pKa (Strongest Acidic) 1.74 Chemaxon pKa (Strongest Basic) 3.96 Chemaxon Physiological Charge -3 Chemaxon Hydrogen Acceptor Count 10 Chemaxon Hydrogen Donor Count 5 Chemaxon Polar Surface Area 201.44 Å2 Chemaxon Rotatable Bond Count 6 Chemaxon Refractivity 75 m3·mol-1 Chemaxon Polarizability 30.78 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