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

COA

Grade & Purity:

≥98 atom% D,≥98%

Cas Number: 117490-40-1
Molecular Weight: 186.2
MDL number: MFCD09952291
PubChem CID: 53442231

In stock

Item Number

D472119

Grouped product items
SKU	Size	Availability	Price	Qty
D472119-2mg	2mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$1,216.90
D472119-5mg	5mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$2,802.90

View related series

Adenosine Receptor (113) Class A GPCR (4138) GPCR/G Protein (3172) Metabolite (5307)

Basic Description

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-
Specifications & Purity	≥98 atom% D,≥98%
Storage Temp	Store at -20°C
Shipped In	Ice chest + Ice pads This product requires cold chain shipping. Ground and other economy services are not available.

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 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
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
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

Names and Identifiers

IUPAC Name	3,7-bis(trideuteriomethyl)purine-2,6-dione
INCHI	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
InChIKey	YAPQBXQYLJRXSA-WFGJKAKNSA-N
Smiles	CN1C=NC2=C1C(=O)NC(=O)N2C
Isomeric SMILES	[2H]C([2H])([2H])N1C=NC2=C1C(=O)NC(=O)N2C([2H])([2H])[2H]
Molecular Weight	186.2
Reaxy-Rn	16464
Reaxys-RN_link_address	https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=16464&ln=

Certificates（CoA,COO,BSE/TSE and Analysis Chart)

C of A & Other Certificates(BSE/TSE, COO):

Analytical Chart:

Chemical and Physical Properties

Melt Point(°C)	>300° C
Molecular Weight	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 Å²
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

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