Cas no 188297-90-7 (Paraxanthine-1-methyl-d3)

Paraxanthine-1-methyl-d3 structure
Paraxanthine-1-methyl-d3 structure
Product Name:Paraxanthine-1-methyl-d3
CAS No:188297-90-7
MF:C7H8N4O2
MW:180.16402
CID:115248
PubChem ID:59272721
Update Time:2024-10-31

Paraxanthine-1-methyl-d3 Chemical and Physical Properties

Names and Identifiers

    • 1H-Purine-2,6-dione,3,7-dihydro-7-methyl-1-(methyl-d3)- (9CI)
    • Paraxanthine-1-methyl-D3
    • Paraxanthine-1-methy
    • 7-methyl-1-(trideuteriomethyl)-3H-purine-2,6-dione
    • 1,7-Dimethylxanthine-d3
    • 3,7-Dihydro-1-(methyl-d3)-7-methyl-1H-purine-2,6-dione
    • 3,7-Dihydro-1-methyl-7-(methyl-D3)-1H-purine-2,6-dione)
    • 7-Methyl-1-(methyl-d3)-3,7-dihydro-1H-purine-2,6-dione
    • DTXSID30731416
    • 7-Methyl-1-(~2~H_3_)methyl-3,7-dihydro-1H-purine-2,6-dione
    • 1H-Purine-2,6-dione, 3,7-dihydro-7-methyl-1-(methyl-d3)- (9CI); Paraxanthine-1-(methyl-d3)
    • AKOS030241663
    • J-012130
    • 188297-90-7
    • CS-0808603
    • SCHEMBL13384584
    • HY-W700029
    • 1-(?H?)methyl-7-methyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione
    • Paraxanthine-1-methyl-d3
    • Inchi： InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)11(2)7(13)9-5/h3H,1-2H3,(H,9,13)/i2D3
    • InChI Key： QUNWUDVFRNGTCO-BMSJAHLVSA-N
    • SMILES： O=C1C2=C(N=CN2C)NC(N1C([2H])([2H])[2H])=O

Computed Properties

  • Exact Mass: 183.08400
  • Monoisotopic Mass: 183.08355575g/mol
  • Isotope Atom Count: 3
  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 3
  • Heavy Atom Count: 13
  • Rotatable Bond Count: 0
  • Complexity: 267
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • XLogP3: -0.2
  • Topological Polar Surface Area: 67.2?2

Experimental Properties

  • Density: 1.6±0.1 g/cm3
  • Melting Point: 297-299°C
  • Refractive Index: 1.737
  • PSA: 72.68000
  • LogP: -1.03970

Paraxanthine-1-methyl-d3 Security Information

Paraxanthine-1-methyl-d3 Pricemore >>

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