pirarubicin

Synonyms: "pirarubicin", "Theprubicin"

Source: Pirarubicin is an anthracycline anticancer agent.

Identifiers:

IUPAC Name: (7S,9S)-7-[(2R,4S,5S,6S)-4-amino-6-methyl-5-[(2S)-oxan-2-yl]oxyoxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
CAS Number: 72496-41-4
PubChem ID: 636397
InChiKey: KMSKQZKKOZQFFG-HSUXVGOQSA-N
Canonical SMILES: CC1C(C(CC(O1)OC2CC(CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC=C5)OC)O)(C(=O)CO)O)N)OC6CCCCO6

Structural Properties:

Molecular Formula: C₃₂H₃₇NO₁₂
Molecular Weight: 627.6

Pharmacophore Features:

Number of bond donors: 5
Number of bond acceptors: 13
Number of atoms different from hydrogen: 45

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2D structure (.sdf)
3D structure (.sdf)
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3D structure (.pdbqt)

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Evidence Supporting This Chemical as an Emerging Contaminant

Ikehata, K., Gamal El-Din, M., & Snyder, S. A. (2008). Ozonation and advanced oxidation treatment of emerging organic pollutants in water and wastewater. Ozone: Science and Engineering, 30(1), 21-26.

External Links

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2D-structure

3D-structure