chempirical

1,3-Dimethyluric acid

C7H8N4O3CAS 944-73-0196.17 g/mol

Open in Covalent MOL file
NONOHNHNO
Phenol

Properties

Molecular formula
C7H8N4O3
Molar mass
196.17 g/mol
Exact mass
196.0596 Da
Melting point
318–318.5 °C
logP
-1.33Crippen estimate
Polar surface area
92.9 Ų
H-bond donors / acceptors
2 / 4
Rotatable bonds
0

Identifiers

CAS number
944-73-0
SMILES
Cn1c(=O)c2nc(O)[nH]c2n(C)c1=O
InChIKey
OTSBKHHWSQYEHK-UHFFFAOYSA-N
InChI
InChI=1S/C7H8N4O3/c1-10-4-3(8-6(13)9-4)5(12)11(2)7(10)14/h1-2H3,(H2,8,9,13)

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

8 names
  • 1H-Purine-2,6,8(3H)-trione, 7,9-dihydro-1,3-dimethyl-
  • Uric acid, 1,3-dimethyl-
  • 7,9-Dihydro-1,3-dimethyl-1H-purine-2,6,8(3H)-trione
  • Oxytheophylline
  • Ba 2751
  • NSC 95854
  • 1,3-Dimethyl-7,9-dihydropurine-2,6,8-trione
  • 1,3-Dimethyl-7,9-dihydro-3H-purine-2,6,8-trione

Work with 1,3-Dimethyluric acid

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

8-Chlorotheophylline85-18-765 % similar 8-(Dimethylamino)-3,9-dihydro-1,3-dimethyl-1H-purine-2,6-dione5426-47-164 % similar 3,9-Dihydro-1,3-dimethyl-8-(phenylmethyl)-1H-purine-2,6-dione2879-15-452 % similar Theophylline58-55-950 % similar Pamabrom606-04-249 % similar Aminophylline317-34-048 % similar 1,3-Dimethylxanthine monohydrate5967-84-047 % similar Theacrine2309-49-141 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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