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

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ChEBI Name 4'-deoxy-4'-iododoxorubicin
ChEBI ID CHEBI:47897
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
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Formula C27H28INO10
Net Charge 0
Average Mass 653.41643
Monoisotopic Mass 653.07579
InChI InChI=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
InChIKey PDQGEKGUTOTUNV-TZSSRYMLSA-N
SMILES COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](O[C@H]5C[C@H](N)[C@H](I)[C@H](C)O5)c4c(O)c3C(=O)c12)C(=O)CO
ChEBI Ontology
Outgoing 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 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 Sources
4'-Iodo-4'-deoxydoxorubicin ChemIDplus
Iododoxorubicin ChemIDplus
Registry Numbers Types Sources
83997-75-5 CAS Registry Number ChemIDplus
9032204 Beilstein Registry Number Beilstein
Last Modified
06 February 2018