Cf 1743 , CAS No.319425-66-6

CAS: 319425-66-6 Cat. No.: C1026702 Formule: C₂₂H₂₆N₂O₅ Poids moléculaire: 398.45 PubChem CID: 493485

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Conditions de stockage de stockage

Store at -20°C

Expédié en

Ice chest + Ice pads

Ce produit nécessite l'expédition en chaîne froide. Les services terrestres et autres services économiques ne sont pas disponibles.

Noms et identifiants

• Sourires canoniques: CCCCCC1=CC=C(C=C1)C2=CC3=CN(C(=O)N=C3O2)C4CC(C(O4)CO)O
• IUPAC Name: 3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(4-pentylphenyl)furo[2,3-d]pyrimidin-2-one
• InChIKey: MFGSDSRTGUVZQG-DFQSSKMNSA-N
• INCHI: 1S/C22H26N2O5/c1-2-3-4-5-14-6-8-15(9-7-14)18-10-16-12-24(22(27)23-21(16)29-18)20-11-17(26)19(13-25)28-20/h6-10,12,17,19-20,25-26H,2-5,11,13H2,1H3/t17-,19+,20+/m0/s1
• Isomères SMILES: CCCCCC1=CC=C(C=C1)C2=CC3=CN(C(=O)N=C3O2)[C@H]4C[C@@H]([C@H](O4)CO)O
• PubChem CID: 493485
• Poids moléculaire: 398.45

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Furo[2,3-d]pyrimidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Furo[2,3-d]pyrimidines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Furo[2,3-d]pyrimidines
• Alternative Parents: Pyrimidones Benzene and substituted derivatives Tetrahydrofurans Heteroaromatic compounds Furans Secondary alcohols Oxacyclic compounds Azacyclic compounds Primary alcohols Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Furo[2,3-d]pyrimidine - Pyrimidone - Monocyclic benzene moiety - Pyrimidine - Benzenoid - Furan - Heteroaromatic compound - Tetrahydrofuran - Secondary alcohol - Oxacycle - Azacycle - Alcohol - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Primary alcohol - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as furo[2,3-d]pyrimidines. These are aromatic heteropolycyclic compounds containing a furo[2,3-d]pyrimidine ring system, which is a furopyrimidine isomer having the on ring oxygen atom, and 2 nitrogen atoms at the 1-, 5-, and 7-positions, respectively.
• 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

Propriétés chimiques et physiques

• Poids moléculaire: 398.500 g/mol
• XLogP3: 3.500
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 7
• Exact Mass: 398.184 Da
• Monoisotopic Mass: 398.184 Da
• Topological Polar Surface Area: 91.600 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 708.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 3
• 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