2-(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)-N-(1,3-thiazol-2-yl)acetamide , CAS No.314042-97-2

CAS: 314042-97-2 Cat. No.: D1015795 Molecular Weight: 320.330

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CC(=O)NC3=NC=CS3
• IUPAC Name: 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(1,3-thiazol-2-yl)acetamide
• InChIKey: MFFJBRVMBXDSLV-UHFFFAOYSA-N
• INCHI: 1S/C12H12N6O3S/c1-16-9-8(10(20)17(2)12(16)21)18(6-14-9)5-7(19)15-11-13-3-4-22-11/h3-4,6H,5H2,1-2H3,(H,13,15,19)
• Molecular Weight: 320.330

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Imidazopyrimidines
      • Subclass Purines and purine derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Imidazopyrimidines
• Subclass: Purines and purine derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Xanthines
• Alternative Parents: 6-oxopurines Alkaloids and derivatives N-arylamides Pyrimidones N-substituted imidazoles Vinylogous amides Heteroaromatic compounds Thiazoles Lactams Ureas Secondary carboxylic acid amides Azacyclic compounds Hydrocarbon derivatives Carbonyl compounds Organic oxides Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Xanthine - 6-oxopurine - Purinone - Alkaloid or derivatives - N-arylamide - Pyrimidone - N-substituted imidazole - Pyrimidine - Azole - Imidazole - Heteroaromatic compound - Vinylogous amide - Thiazole - Carboxamide group - Lactam - Urea - Secondary carboxylic acid amide - Carboxylic acid derivative - Azacycle - Organooxygen compound - Organonitrogen compound - Organic oxide - Organopnictogen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxygen compound - Carbonyl group - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as xanthines. These are purine derivatives with a ketone group conjugated at carbons 2 and 6 of the purine moiety.
• 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: 320.330 g/mol
• XLogP3: -0.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 3
• Exact Mass: 320.069 Da
• Monoisotopic Mass: 320.069 Da
• Topological Polar Surface Area: 129.000 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 503.000
• 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