3,7-Dimethylxanthine-(dimethyl-d₆) - ≥98 atom% D,≥98% , CAS No.117490-40-1

CAS: 117490-40-1 Cat. No.: D472119 Peso molecular: 186.2 Número EC: 694-176-1

GRADE & PURITY ≥98 atom% D,≥98%

Synonyms

DTXSID40703028 | HY-N0138S | J-003624 | 3,7-Dihydro-3,7-di(methyl-d3)-1H-purine-2,6-dione | 3,7-Dimethylxanthine-[2H6] (Theobromine) | 3,7-Dimethylxanthine-(dimethyl-d6), 98 atom % D, 98% (CP) | SCHEMBL1495257 | CHEBI:182023 | AKOS030254445 | Theobromine-

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Sinónimos

DTXSID40703028 | HY-N0138S | J-003624 | 3, 7-Dihydro-3, 7-di(methyl-d3)-1H-purine-2, 6-dione | 3, 7-Dimethylxanthine-[2H6] (Theobromine) | 3, 7-Dimethylxanthine-(dimethyl-d6), 98 atom % D, 98% (CP) | SCHEMBL1495257 | CHEBI:182023 | AKOS030254445 | Theobromine-

Especificaciones y pureza

≥98 atom% D, ≥98%

Condiciones de almacenamiento de almacenamiento

Store at -20°C

Enviado en

Ice chest + Ice pads

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Tipo de acción

INHIBITOR

Pureza

≥98 atom% D, ≥98%

Nombres e identificadores

• Sonrisas canónicas: CN1C=NC2=C1C(=O)NC(=O)N2C
• IUPAC Name: 3,7-bis(trideuteriomethyl)purine-2,6-dione
• InChIKey: YAPQBXQYLJRXSA-WFGJKAKNSA-N
• INCHI: 1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)9-7(13)11(5)2/h3H,1-2H3,(H,9,12,13)/i1D3,2D3
• Isómeros SMILES: [2H]C([2H])([2H])N1C=NC2=C1C(=O)NC(=O)N2C([2H])([2H])[2H]
• Peso molecular: 186.2
• Reaxy-Rn: 16464
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=16464&ln=

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 Lactams Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen 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 - Azacycle - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organic nitrogen 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

• Punto de fusión (°C): >300° C
• Peso molecular: 186.200 g/mol
• XLogP3: -0.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 186.102 Da
• Monoisotopic Mass: 186.102 Da
• Topological Polar Surface Area: 67.200 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 267.000
• Isotope Atom Count: 6
• 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