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CHEBI:178151 - Gemcitabine triphosphate

ChEBI IDCHEBI:178151
ChEBI NameGemcitabine triphosphate
Stars
Last Modified23 January 2023
SubmitterMetaboLights
DownloadsMolfile
FormulaC9H14F2N3O13P3
Net Charge0
Average Mass503.137
Monoisotopic Mass502.97075
SMILESNc1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)C2(F)F)c(=O)n1
InChIInChI=1S/C9H14F2N3O13P3/c10-9(11)6(15)4(25-7(9)14-2-1-5(12)13-8(14)16)3-24-29(20,21)27-30(22,23)26-28(17,18)19/h1-2,4,6-7,15H,3H2,(H,20,21)(H,22,23)(H2,12,13,16)(H2,17,18,19)/t4-,6-,7-/m1/s1
InChIKeyYMOXEIOKAJSRQX-QPPQHZFASA-N
Species of MetaboliteComponentSourceComments
Arisaema erubescens (ncbitaxon:228806) bulb (BTO:0000159) MetaboLights (MTBLS2858)
ChEBI Ontology
Outgoing Relation(s)
Gemcitabine triphosphate (CHEBI:178151) is a pyrimidone (CHEBI:38337)
IUPAC Name 
[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-diluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
Manual XrefsDatabases
HMDB0060638HMDB
115568ChemSpider
GTFPDBeChem
Registry NumbersSources
CAS:110988-86-8ChemIDplus