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CHEBI:47897 - 4'-deoxy-4'-iododoxorubicin

ChEBI IDCHEBI:47897
ChEBI Name4'-deoxy-4'-iododoxorubicin
Stars
Last Modified6 February 2018
SubmitterMarcus Ennis
DownloadsMolfile
FormulaC27H28INO10
Net Charge0
Average Mass653.422
Monoisotopic Mass653.07579
SMILESCOc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@H](I)[C@H](C)O1
InChIInChI=1S/C27H28INO10/c1-10-22(28)13(29)6-17(38-10)39-15-8-27(36,16(31)9-30)7-12-19(15)26(35)21-20(24(12)33)23(32)11-4-3-5-14(37-2)18(11)25(21)34/h3-5,10,13,15,17,22,30,33,35-36H,6-9,29H2,1-2H3/t10-,13-,15-,17-,22+,27-/m0/s1
InChIKeyPDQGEKGUTOTUNV-TZSSRYMLSA-N
ChEBI Ontology
Outgoing Relation(s)
4'-deoxy-4'-iododoxorubicin (CHEBI:47897) has functional parent doxorubicin (CHEBI:28748)
4'-deoxy-4'-iododoxorubicin (CHEBI:47897) is a organoiodine compound (CHEBI:37142)
4'-deoxy-4'-iododoxorubicin (CHEBI:47897) is a primary α-hydroxy ketone (CHEBI:139590)
4'-deoxy-4'-iododoxorubicin (CHEBI:47897) is a tertiary α-hydroxy ketone (CHEBI:139592)
4'-deoxy-4'-iododoxorubicin (CHEBI:47897) is conjugate base of 4'-deoxy-4'-iododoxorubicinium (CHEBI:42037)
Incoming Relation(s)
4'-deoxy-4'-iododoxorubicinium (CHEBI:42037) is conjugate acid of 4'-deoxy-4'-iododoxorubicin (CHEBI:47897)
IUPAC Name 
(8S,10S)-10-{[(2R,4S,5S,6S)-4-amino-5-iodo-6-methyltetrahydro-2H-pyran-2-yl]oxy}-6,8,11-trihydroxy-8-(hydroxyacetyl)-1-methoxy-7,8,9,10-tetrahydrotetracene-5,12-dione
Synonyms  Source
4'-Iodo-4'-deoxydoxorubicinChemIDplus
IododoxorubicinChemIDplus
Registry NumbersSources
Beilstein:9032204Beilstein
CAS:83997-75-5ChemIDplus