5-Iminodaunorubicin , CAS No.72983-78-9

CAS: 72983-78-9 Cat. No.: I1022813 Molecular Weight: 526.500

Storage

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Shipped In

Ice chest + Ice pads

Specifications

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Action Type

INHIBITOR

Names and Identifiers

• Canonical Smiles: C[C@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2C[C@@](CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=N)C(=CC=C5)OC)O)(C(=O)C)O)N)O
• IUPAC Name: (8S,10S)-8-acetyl-10-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,8,11-trihydroxy-12-imino-1-methoxy-9,10-dihydro-7H-tetracen-5-one
• InChIKey: BLLIIPIJZPKUEG-HPTNQIKVSA-N
• INCHI: 1S/C27H30N2O9/c1-10-23(31)14(28)7-17(37-10)38-16-9-27(35,11(2)30)8-13-19(16)26(34)20-21(25(13)33)24(32)12-5-4-6-15(36-3)18(12)22(20)29/h4-6,10,14,16-17,23,29,31,33-35H,7-9,28H2,1-3H3/t10-,14-,16-,17-,23+,27-/m0/s1
• Molecular Weight: 526.500

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organooxygen compounds
      • Subclass Carbohydrates and carbohydrate conjugates
        • Level5 Aminosaccharides
          • Level6 Aminoglycosides

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Carbohydrates and carbohydrate conjugates
• Intermediate Tree Nodes: Aminosaccharides
• Direct Parent: Aminoglycosides
• Alternative Parents: Anthracenes Hexoses O-glycosyl compounds Tetralins Anisoles Aryl ketones P-quinonimines Alkyl aryl ethers Oxanes Tertiary alcohols Alpha-hydroxy ketones Vinylogous acids Ketimines 1,2-aminoalcohols Secondary alcohols Oxacyclic compounds Polyols Acetals Organic oxides Monoalkylamines Hydrocarbon derivatives Aldehydes Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Aminoglycoside core - Anthracene - Hexose monosaccharide - Glycosyl compound - O-glycosyl compound - Tetralin - Anisole - Aryl ketone - P-quinonimine - Quinonimine - Alkyl aryl ether - Monosaccharide - Oxane - Benzenoid - Tertiary alcohol - Vinylogous acid - Alpha-hydroxy ketone - Secondary alcohol - 1,2-aminoalcohol - Ketone - Ketimine - Polyol - Acetal - Ether - Organoheterocyclic compound - Oxacycle - Alcohol - Imine - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Amine - Primary aliphatic amine - Organic nitrogen compound - Aldehyde - Primary amine - Organonitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as aminoglycosides. These are molecules or a portion of a molecule composed of amino-modified sugars.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Molecular Weight: 526.500 g/mol
• XLogP3: 1.400
• Hydrogen Bond Donor Count: 6
• Hydrogen Bond Acceptor Count: 11
• Rotatable Bond Count: 4
• Exact Mass: 526.195 Da
• Monoisotopic Mass: 526.195 Da
• Topological Polar Surface Area: 193.000 Ų
• Heavy Atom Count: 38
• Formal Charge: 0
• Complexity: 963.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 6
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1