Theobromine-d6 , CAS No.117490-40-1

CAS: 117490-40-1 Cat. No.: T334349 Fórmula: C₇H₂D₆N₄O₂ Peso molecular: 186.2 Número CE: 694-176-1

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 2-8°C

Shipped In

Wet ice

Visão geral

Theobromine-d6 is a labeled metabolite of Caffeine.

Especificações

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-

Condições de armazenamento de armazenamento

Store at 2-8°C

Enviado em

Wet ice

Este produto requer transporte de cadeia fria. Serviços terrestres e outros serviços econômicos não estão disponíveis.

Nomes e identificadores

Sorrisos canónicos

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

SMILES isoméricas

[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
    • Classe Imidazopyrimidines
      • Subclass Purines and purine derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: 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
• Descrição: 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

Propriedades químicas e físicas

• Solubilidade: Soluble in DMSO
• Ponto de fusão (°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

Perguntas frequentes

How should this product be stored?

Store at 2–8 °C. Refrigerated storage is required to maintain the specified shelf life.

How is this product shipped?

This product ships chilled on wet ice. Unpack on arrival and transfer it to the storage condition stated above.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 117490-40-1, the molecular formula is C7H2D6N4O2, and the molecular weight is 186.2 g/mol. InChIKey YAPQBXQYLJRXSA-WFGJKAKNSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.