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

CAS: 117490-40-1 Cat. No.: D472119 Molecular Weight: 186.2 EC Number: 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

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

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Action Type

INHIBITOR

Purity

≥98 atom% D, ≥98%

Names and Identifiers

• Canonical Smiles: 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
• 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=

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

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

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 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