5-Iminocyanomorpholinoadriamycin

HCID 100196

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Basic information

CAS: 92692-62-1
Standard SMILES: COc1cccc2c1C(=N)c1c(O)c3c(c(O)c1C2=O)CC(O)(C(=O)CO)CC3OC1CC(N2CCOCC2C#N)C(O)C(C)O1
InChIKey: QXLRFMKIKHBYTC-UHFFFAOYSA-N
Molecular formula: C32H35N3O11
Average molar mass: 637.6 g/mol
Monoisotopic mass: 637.22715894

Names & identifiers

Preferred name: 5-Iminocyanomorpholinoadriamycin
IUPAC: 4-[3-hydroxy-2-methyl-6-[[3,5,12-trihydroxy-3-(2-hydroxyacetyl)-11-imino-10-methoxy-6-oxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]morpholine-3-carbonitrile

Names & synonyms

92692-62-15-IminocyanomorpholinoadriamycinBRN 60410205(8H)-Naphthacenone, 7,9,10,12-tetrahydro-10-((3-(3-cyano-4-morpholinyl)-2,3,6-trideoxy-alpha-L-xylo-hexopyranosyl)oxy)-8-(hydroxyacetyl)-12-imino-1-methoxy-6,8,11-trihydroxy-, (8S-cis)-DTXSID80919005NSC365171NSC 365171NSC-3651713,5,12-Trihydroxy-3-(hydroxyacetyl)-11-imino-10-methoxy-6-oxo-1,2,3,4,6,11-hexahydrotetracen-1-yl 3-(3-cyanomorpholin-4-yl)-2,3,6-trideoxyhexopyranoside5(8H)-Naphthacenone,3,6-trideoxy-.alpha.-L-lyxo-hexopyranosyl]oxy]-7,9,10,12-tetrahydro-6,8,11-trihydroxy-8-(hydroxyacetyl)-12-imino-1-methoxy-, (8S-cis)-5(8H)-Naphthacenone,3,6-triedoxy-.alpha.-L-lyxo-hexapyranosyl]oxy]-7,9,10,12-tetrahydro-6,8,11-trihydroxy-8-(hydroxyacetyl)-12-imino-1-methoxy-, (8S-cis)-

Database identifiers

CAS: 92692-62-1
PubChem CID: 100196
DTXSID: DTXSID80919005

Properties

Computed structural properties

XLogP: 2
Topological polar surface area: 223 Å²
Hydrogen bond donors: 6
Hydrogen bond acceptors: 14
Rotatable bonds: 6
Heavy atoms: 46
Formal charge: 0
Complexity: 1,240

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