Tegadifur - ≥98% , CAS No.62987-05-7

CAS: 62987-05-7 Cat. No.: T768902 PubChem CID: 124956

GRADE & PURITY ≥98%

Storage

Store at 2-8°C

Shipped In

Wet ice

개요

Tegadifur is a fluoride-containing drug with antimetabolic properties.

Specifications

사양 및 순도

≥98%

보관 조건

Store at 2-8°C

배송

Wet ice

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순수함

≥98%

이름과 식별자

• 정식 스마일: C1CC(OC1)N2C=C(C(=O)N(C2=O)C3CCCO3)F
• IUPAC Name: 5-fluoro-1,3-bis(oxolan-2-yl)pyrimidine-2,4-dione
• InChIKey: FLMBDTNCANYTCP-UHFFFAOYSA-N
• INCHI: 1S/C12H15FN2O4/c13-8-7-14(9-3-1-5-18-9)12(17)15(11(8)16)10-4-2-6-19-10/h7,9-10H,1-6H2
• 이성체 SMILES: C1CC(OC1)N2C=C(C(=O)N(C2=O)C3CCCO3)F
• 대체 CAS: 73120-85-1,62987-05-7
• PubChem CID: 124956
• MeSH 용어: 1,3-bis(tetrahydro-2-furanyl)-5-fluoro-2,4-pyrimidinedione;1,3-bis(tetrahydro-2-furanyl)-5-fluorouracil;5-fluoro-1,3-bis(tetrahydro-2-furanyl)-2,4-pyrimidinedione;FD 1;FD-1

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • 분류 Diazines
      • Subclass Pyrimidines and pyrimidine derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 분류: Diazines
• Subclass: Pyrimidines and pyrimidine derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Halopyrimidines
• Alternative Parents: Pyrimidones Aryl fluorides Hydropyrimidines Vinylogous amides Heteroaromatic compounds Tetrahydrofurans Lactams Ureas Oxacyclic compounds Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Halopyrimidine - Pyrimidone - Aryl fluoride - Aryl halide - Hydropyrimidine - Tetrahydrofuran - Vinylogous amide - Heteroaromatic compound - Urea - Lactam - Azacycle - Oxacycle - Organic nitrogen compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Organic oxide - Organopnictogen compound - Organic oxygen compound - Aromatic heteromonocyclic compound
• 설명: This compound belongs to the class of organic compounds known as halopyrimidines. These are aromatic compounds containing a halogen atom linked to a pyrimidine ring. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions.
• 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

화학 및 물리적 특성

• 분자량: 270.260 g/mol
• XLogP3: 0.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 270.102 Da
• Monoisotopic Mass: 270.102 Da
• Topological Polar Surface Area: 59.100 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 439.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 2
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1