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

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

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ChEBI ID	CHEBI:41576
ChEBI Name	3'-deamino-3'-(3-cyanomorpholin-4-yl)doxorubicin
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Last Modified	6 February 2018
Downloads	Molfile

Formula	C32H34N2O12
Net Charge	0
Average Mass	638.626
Monoisotopic Mass	638.21117
SMILES	COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N2CCOCC2C#N)[C@H](O)[C@H](C)O1
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

Roles Classification

antineoplastic agent A substance that inhibits or prevents the proliferation of neoplasms.

ChEBI Ontology

Outgoing Relation(s)
	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	Source
3'-(3-Cyano-4-morpholinyl)-3'-deamino-adriamycin	ChemIDplus
3'-DESAMINO-3'-(3-CYANO-4-MORPHOLINYL)-DOXORUBICIN	PDBeChem
Cyanomorpholinoadriamycin	ChemIDplus

Manual Xrefs	Databases
CMD	PDBeChem

Registry Numbers	Sources
Beilstein:6050053	Beilstein
CAS:88254-07-3	ChemIDplus