Topotecan-d6 - ≥98 atom% D,≥95% , CAS No.1044904-10-0

CAS: 1044904-10-0 Cat. No.: T992888 PubChem CID: 25241339

GRADE & PURITY ≥98 atom% D,≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥98 atom% D,≥95%

Storage

Room temperature

Action Type

INHIBITOR

Purity

≥98 atom% D,≥95%

Names and Identifiers

Canonical Smiles

CCC1(C2=C(COC1=O)C(=O)N3CC4=CC5=C(C=CC(=C5CN(C)C)O)N=C4C3=C2)O

IUPAC Name

(19S)-8-[[bis(trideuteriomethyl)amino]methyl]-19-ethyl-7,19-dihydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione

InChIKey

UCFGDBYHRUNTLO-DPZAMXPDSA-N

INCHI

1S/C23H23N3O5/c1-4-23(30)16-8-18-20-12(9-26(18)21(28)15(16)11-31-22(23)29)7-13-14(10-25(2)3)19(27)6-5-17(13)24-20/h5-8,27,30H,4,9-11H2,1-3H3/t23-/m0/s1/i2D3,3D3

Isomeric SMILES

[2H]C([2H])([2H])N(CC1=C(C=CC2=C1C=C3CN4C(=CC5=C(C4=O)COC(=O)[C@@]5(CC)O)C3=N2)O)C([2H])([2H])[2H]

Alternate CAS

1044904-10-0

PubChem CID

25241339

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Alkaloids and derivatives
    • Class Camptothecins

• Kingdom: Organic compounds
• Superclass: Alkaloids and derivatives
• Class: Camptothecins
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Camptothecins
• Alternative Parents: Hydroxyquinolines Pyranopyridines Pyridinones 1-hydroxy-2-unsubstituted benzenoids Aralkylamines Tertiary alcohols Heteroaromatic compounds Trialkylamines Amino acids and derivatives Lactones Lactams Carboxylic acid esters Oxacyclic compounds Monocarboxylic acids and derivatives Azacyclic compounds Organic oxides Carbonyl compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Camptothecin - Hydroxyquinoline - Pyranopyridine - Quinoline - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Pyridinone - Aralkylamine - Benzenoid - Pyridine - Heteroaromatic compound - Tertiary alcohol - Tertiary aliphatic amine - Tertiary amine - Amino acid or derivatives - Carboxylic acid ester - Lactam - Lactone - Organoheterocyclic compound - Oxacycle - Azacycle - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Hydrocarbon derivative - Organonitrogen compound - Alcohol - Organooxygen compound - Amine - Carbonyl group - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as camptothecins. These are heterocyclic compounds comprising a planar pentacyclic ring structure, that includes a pyrrolo[3,4-beta]-quinoline moiety (rings A, B and C), conjugated pyridone moiety (ring D) and one chiral center at position 20 within the alpha-hydroxy lactone ring with (S) configuration (the E-ring).
• 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: 427.500 g/mol
• XLogP3: 0.500
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 3
• Exact Mass: 427.201 Da
• Monoisotopic Mass: 427.201 Da
• Topological Polar Surface Area: 103.000 Ų
• Heavy Atom Count: 31
• Formal Charge: 0
• Complexity: 867.000
• Isotope Atom Count: 6
• Defined Atom Stereocenter Count: 1
• 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

Frequently Asked Questions

What is the purity of this product?

This product is isotopically enriched to ≥98 atom% deuterium. Isotopic enrichment is a separate specification from chemical purity — a labelled compound has both. This product is supplied at ≥95% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 1044904-10-0. InChIKey UCFGDBYHRUNTLO-DPZAMXPDSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.