Iododoxorubicin
(7S,9S)-7-[(2R,4S,5S,6S)-4-amino-5-iodo-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
Molecular Identity
Iododoxorubicin
(7S,9S)-7-[(2R,4S,5S,6S)-4-amino-5-iodo-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
PubChem CID: 108161
4'-deoxy-4'-iododoxorubicin is a primary alpha-hydroxy ketone, a tertiary alpha-hydroxy ketone and an organoiodine compound. It is functionally related to a doxorubicin. It is a conjugate base of a 4'-deoxy-4'-iododoxorubicinium.
2D Structure
Properties
C27H28INO10
Molecular Formula
653.40
Molecular Weight
g/mol
653.0758
Exact Mass
Da
2.9
XLogP
Drug-like (Lipinski: < 5)
186
TPSA
May have limited oral absorption
5
H-Bond Donors
11
H-Bond Acceptors
982
Complexity
SMILES
Canonical SMILES
SMILES: Synonyms(20)
Iododoxorubicin4'-Iodo-4'-deoxydoxorubicin83997-75-54'-Deoxy-4'-iododoxorubicin4'-deoxy-4'-IDX65JH75I9JXFCE-21954CHEBI:47897(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-dione5,12-Naphthacenedione, 10-(((2R,4S,5S,6S)-4-aminotetrahydro-5-iodo-6-methyl-2H-pyran-2-yl)oxy)-7,8,9,10-tetrahydro-6,8,11-trihydroxy-8-(hydroxyacetyl)-1-methoxy-, (8S,10S)-4'-iododoxorubicin4'-iododeoxyrubicin(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-dioneRefChem:95964NSC-378901
Data from PubChem (NCBI)
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Trials and conditions connected to Iododoxorubicin
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