Naxifylline , Adenosine A1 receptor antagonist, CAS No.166374-49-8, Adenosine A1 receptor antagonist

CAS: 166374-49-8 Cat. No.: N671049 Molecular Weight: 344.4 PubChem CID: 9841075

Synonyms

Naxifylline | NAXIFYLLINE [USAN] | 8-[(1S,2R,4S,5S,6S)-3-oxatricyclo[3.2.1.02,4]octan-6-yl]-1,3-dipropyl-7H-purine-2,6-dione | 1H-Purine-2,6-dione, 3,7-dihydro-8-(3-oxatricyclo(3.2.1.0(sup 2,4))oct-6-yl)-1,3-dipropyl-, (1S-(1alpha,2beta,4beta,5alpha,6alph

Storage

Room temperature

Specifications

Synonyms

Naxifylline | NAXIFYLLINE [USAN] | 8-[(1S, 2R, 4S, 5S, 6S)-3-oxatricyclo[3.2.1.02, 4]octan-6-yl]-1, 3-dipropyl-7H-purine-2, 6-dione | 1H-Purine-2, 6-dione, 3, 7-dihydro-8-(3-oxatricyclo(3.2.1.0(sup 2, 4))oct-6-yl)-1, 3-dipropyl-, (1S-(1alpha, 2beta, 4beta, 5alpha, 6alph

Storage

Room temperature

Action Type

ANTAGONIST

Mechanism of action

Adenosine A1 receptor antagonist

Product Properties

• ALogP: 2

Names and Identifiers

• Canonical Smiles: CCCN1C2=C(C(=O)N(C1=O)CCC)NC(=N2)C3CC4CC3C5C4O5
• IUPAC Name: 8-[(1S,2R,4S,5S,6S)-3-oxatricyclo[3.2.1.02,4]octan-6-yl]-1,3-dipropyl-7H-purine-2,6-dione
• InChIKey: OQCJPFYWFGUHIN-GJKBLCTNSA-N
• INCHI: 1S/C18H24N4O3/c1-3-5-21-16-12(17(23)22(6-4-2)18(21)24)19-15(20-16)11-8-9-7-10(11)14-13(9)25-14/h9-11,13-14H,3-8H2,1-2H3,(H,19,20)/t9-,10+,11+,13-,14+/m1/s1
• Isomeric SMILES: CCCN1C2=C(C(=O)N(C1=O)CCC)NC(=N2)[C@H]3C[C@H]4C[C@@H]3[C@H]5[C@@H]4O5
• PubChem CID: 9841075
• Molecular Weight: 344.4

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 Aromatic monoterpenoids Alkaloids and derivatives Pyrimidones Oxepanes Oxanes Vinylogous amides Heteroaromatic compounds Imidazoles Ureas Lactams Epoxides Dialkyl ethers Azacyclic compounds Oxacyclic compounds Organic oxides Organonitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Xanthine - 6-oxopurine - Aromatic monoterpenoid - Monoterpenoid - Norbornane monoterpenoid - Purinone - Alkaloid or derivatives - Oxepane - Pyrimidone - Oxane - Pyrimidine - Azole - Imidazole - Heteroaromatic compound - Vinylogous amide - Lactam - Urea - Ether - Oxirane - Dialkyl ether - Oxacycle - Azacycle - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organic oxide - Organic nitrogen compound - 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