chempirical

Theacrine

C9H12N4O3CAS 2309-49-1224.22 g/mol

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Properties

Molecular formula
C9H12N4O3
Molar mass
224.22 g/mol
Exact mass
224.0909 Da
Melting point
226 °C
logP
-1.73Crippen estimate
Polar surface area
70.9 Ų
H-bond donors / acceptors
0 / 3
Rotatable bonds
0

Identifiers

CAS number
2309-49-1
SMILES
Cn1c(=O)c2c(n(C)c1=O)n(C)c(=O)n2C
InChIKey
QGDOQULISIQFHQ-UHFFFAOYSA-N
InChI
InChI=1S/C9H12N4O3/c1-10-5-6(11(2)8(10)15)12(3)9(16)13(4)7(5)14/h1-4H3

Weigh it out

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

Names and synonyms

11 names
  • 1H-Purine-2,6,8(3H)-trione, 7,9-dihydro-1,3,7,9-tetramethyl-
  • Uric acid, 1,3,7,9-tetramethyl-
  • 7,9-Dihydro-1,3,7,9-tetramethyl-1H-purine-2,6,8(3H)-trione
  • Tetramethyluric acid
  • Temorine
  • Ba 2750
  • 1,3,7,9-Tetramethyluric acid
  • Temurin
  • NSC 8809
  • TeaCrine
  • 1,3,7,9-Tetramethylpurine-2,6,8-trione

Work with Theacrine

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

3,7-Dihydro-1,3,7,8-tetramethyl-1H-purine-2,6-dione832-66-653 % similar Caffeine58-08-252 % similar 1H-Purine-2,6-dione, 3,7-dihydro-1,3,7-trimethyl-, hydrate (1:1)5743-12-447 % similar 5,6-Diamino-1,3-dimethyluracil5440-00-645 % similar Theophylline58-55-943 % similar 8-Chlorotheophylline85-18-742 % similar 1,3-Dimethyluric acid944-73-041 % similar Proxyphylline603-00-940 % similar

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

Same formula

Etofylline519-37-9

Elsewhere

PubChem CAS Common Chemistry NIST WebBook Wikipedia