2,5-Dimethyl-4-oxo-3,4-dihydro-thieno[2,3-d]pyrimidine-6-carboxylic acid - 10mM in DMSO , CAS No.146628-89-9

CAS: 146628-89-9 Cat. No.: D421700 Molecular Weight: 224.2 EC Number: 832-202-7

GRADE & PURITY 10mM in DMSO

Synonyms

DTXSID50351938 | EN300-09321 | 2,5-Dimethyl-4-oxo-1,4-dihydrothieno[2,3-d]pyrimidine-6-carboxylicacid | 2,5-dimethyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidine-6-carboxylic acid(SALTDATA: FREE) | 2,5-dimethyl-4-oxo-3H,4H-thieno[2,3-d]pyrimidine-6-carboxylic

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Specifications

Synonyms

DTXSID50351938 | EN300-09321 | 2, 5-Dimethyl-4-oxo-1, 4-dihydrothieno[2, 3-d]pyrimidine-6-carboxylicacid | 2, 5-dimethyl-4-oxo-3, 4-dihydrothieno[2, 3-d]pyrimidine-6-carboxylic acid(SALTDATA: FREE) | 2, 5-dimethyl-4-oxo-3H, 4H-thieno[2, 3-d]pyrimidine-6-carboxylic

Specifications & Purity

10mM in DMSO

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

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

Names and Identifiers

• Canonical Smiles: CC1=C(SC2=C1C(=O)NC(=N2)C)C(=O)O
• IUPAC Name: 2,5-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid
• InChIKey: PNKDOXHMMQRMAG-UHFFFAOYSA-N
• INCHI: 1S/C9H8N2O3S/c1-3-5-7(12)10-4(2)11-8(5)15-6(3)9(13)14/h1-2H3,(H,13,14)(H,10,11,12)
• Isomeric SMILES: CC1=C(SC2=C1C(=O)NC(=N2)C)C(=O)O
• Molecular Weight: 224.2
• Reaxy-Rn: 18592781
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=18592781&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Thienopyrimidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Thienopyrimidines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Thienopyrimidines
• Alternative Parents: Thiophene carboxylic acids Pyrimidones Heteroaromatic compounds Lactams Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Thienopyrimidine - Thiophene carboxylic acid or derivatives - Thiophene carboxylic acid - Pyrimidone - Pyrimidine - Heteroaromatic compound - Thiophene - Lactam - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Azacycle - Organic nitrogen compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organic oxide - Organopnictogen compound - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as thienopyrimidines. These are heterocyclic compounds containing a thiophene ring fused to a pyrimidine ring. Thiophene is 5-membered ring consisting of four carbon atoms and one sulfur atom. 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

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 224.240 g/mol
• XLogP3: 0.900
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 1
• Exact Mass: 224.026 Da
• Monoisotopic Mass: 224.026 Da
• Topological Polar Surface Area: 107.000 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 355.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• 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