CHEBI:41576 - 3'-deamino-3'-(3-cyanomorpholin-4-yl)doxorubicin

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ChEBI Name 3'-deamino-3'-(3-cyanomorpholin-4-yl)doxorubicin
ChEBI ID CHEBI:41576
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
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Formula C32H34N2O12
Net Charge 0
Average Mass 638.61864
Monoisotopic Mass 638.21117
InChI InChI=1S/C32H34N2O12/c1-14-27(37)18(34-6-7-44-13-15(34)11-33)8-22(45-14)46-20-10-32(42,21(36)12-35)9-17-24(20)31(41)26-25(29(17)39)28(38)16-4-3-5-19(43-2)23(16)30(26)40/h3-5,14-15,18,20,22,27,35,37,39,41-42H,6-10,12-13H2,1-2H3/t14-,15?,18-,20-,22-,27+,32-/m0/s1
InChIKey YIMDLWDNDGKDTJ-QLKYHASDSA-N
SMILES COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](O[C@H]5C[C@@H]([C@H](O)[C@H](C)O5)N5CCOCC5C#N)c4c(O)c3C(=O)c12)C(=O)CO
Roles Classification
Application(s): antineoplastic agent
A substance that inhibits or prevents the proliferation of neoplasms.
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ChEBI Ontology
Outgoing 3'-deamino-3'-(3-cyanomorpholin-4-yl)doxorubicin (CHEBI:41576) has functional parent doxorubicin (CHEBI:28748)
3'-deamino-3'-(3-cyanomorpholin-4-yl)doxorubicin (CHEBI:41576) has role antineoplastic agent (CHEBI:35610)
3'-deamino-3'-(3-cyanomorpholin-4-yl)doxorubicin (CHEBI:41576) is a morpholines (CHEBI:38785)
3'-deamino-3'-(3-cyanomorpholin-4-yl)doxorubicin (CHEBI:41576) is a nitrile (CHEBI:18379)
3'-deamino-3'-(3-cyanomorpholin-4-yl)doxorubicin (CHEBI:41576) is a primary α-hydroxy ketone (CHEBI:139590)
3'-deamino-3'-(3-cyanomorpholin-4-yl)doxorubicin (CHEBI:41576) is a tertiary α-hydroxy ketone (CHEBI:139592)
IUPAC Name
(1S,3S)-3,5,12-trihydroxy-3-(hydroxyacetyl)-10-methoxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-1-yl 3-(3-cyanomorpholin-4-yl)-2,3,6-trideoxy-α-L-lyxo-hexopyranoside
Synonyms Sources
3'-(3-Cyano-4-morpholinyl)-3'-deamino-adriamycin ChemIDplus
3'-DESAMINO-3'-(3-CYANO-4-MORPHOLINYL)-DOXORUBICIN PDBeChem
Cyanomorpholinoadriamycin ChemIDplus
Manual Xref Database
CMD PDBeChem
View more database links
Registry Numbers Types Sources
6050053 Beilstein Registry Number Beilstein
88254-07-3 CAS Registry Number ChemIDplus
Last Modified
06 February 2018