CHEBI:222564 - Tyrocitabine-697

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name Tyrocitabine-697
ChEBI ID CHEBI:222564
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C28H37N6O13P
Net Charge 0
Average Mass 696.607
Monoisotopic Mass 696.21562
InChI InChI=1S/C28H37N6O13P/c1-2-3-20(38)44-24-18(43-27(22(24)39)34-13-33-21-25(29)31-12-32-26(21)34)11-42-48(40,41)47-28-19(8-14-4-6-15(36)7-5-14)30-9-17(45-28)23(46-28)16(37)10-35/h4-7,12-13,16-19,22-24,27,30,35-37,39H,2-3,8-11H2,1H3,(H,40,41)(H2,29,31,32)
InChIKey ZCZDHWYZZCUQGE-UHFFFAOYSA-N
SMILES P(=O)(OC12OC(C(O)CO)C(O1)CNC2CC3=CC=C(O)C=C3)(OCC4OC(N5C6=NC=NC(=C6N=C5)N)C(C4OC(=O)CCC)O)O
Metabolite of Species Details
Lactobacillus iners LEAF 2052A-d (NCBI:txid879302) See: PubMed
ChEBI Ontology
Outgoing Tyrocitabine-697 (CHEBI:222564) is a purine ribonucleoside monophosphate (CHEBI:26397)