Etamiphyllin , CAS No.314-35-2

CAS: 314-35-2 Cat. No.: E1368586 Número EC: 206-244-6 PubChem CID: 28329

Storage

Room temperature

Shipped In

Normal

Especificaciones

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Nombres e identificadores

Sonrisas canónicas

CCN(CC)CCN1C=NC2=C1C(=O)N(C(=O)N2C)C

IUPAC Name

7-[2-(diethylamino)ethyl]-1,3-dimethylpurine-2,6-dione

InChIKey

AWKLBIOQCIORSB-UHFFFAOYSA-N

INCHI

1S/C13H21N5O2/c1-5-17(6-2)7-8-18-9-14-11-10(18)12(19)16(4)13(20)15(11)3/h9H,5-8H2,1-4H3

Isómeros SMILES

CCN(CC)CCN1C=NC2=C1C(=O)N(C(=O)N2C)C

CAS alternativo

59547-58-9,314-35-2,17140-68-0 (mono-hydrochloride)

PubChem CID

28329

Número NSC

38348

Términos de entrada MeSH

Camphophylline;etamiphyllin;etamiphyllin monohydrochloride;etamiphylline;etamiphylline camphorsulfonate;etamiphylline camsylate;etamiphylline hydrochloride;ethamicyclin;millophylline;Solucyclin;Solufilina

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Imidazopyrimidines
• Subclass: Purines and purine derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Xanthines
• Alternative Parents: 6-oxopurines Alkaloids and derivatives Pyrimidones N-substituted imidazoles Vinylogous amides Heteroaromatic compounds Ureas Trialkylamines Lactams Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Xanthine - 6-oxopurine - Purinone - Alkaloid or derivatives - Pyrimidone - N-substituted imidazole - Pyrimidine - Azole - Imidazole - Heteroaromatic compound - Vinylogous amide - Lactam - Urea - Tertiary amine - Tertiary aliphatic amine - Azacycle - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organic oxide - Organic nitrogen compound - Organopnictogen compound - Amine - Organic oxygen compound - Aromatic heteropolycyclic compound
• Descripción: 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

Propiedades químicas y físicas

• Peso molecular: 279.340 g/mol
• XLogP3: 0.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 279.17 Da
• Monoisotopic Mass: 279.17 Da
• Topological Polar Surface Area: 61.700 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 385.000
• 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