2-Methoxy-1,7,9-trimethylpurine-6,8-dione

C₉H₁₂N₄O₃CAS 51168-26-4224.22 g/mol

Open in Covalent MOL file

Properties

Molecular formula: C₉H₁₂N₄O₃
Molar mass: 224.22 g/mol
Exact mass: 224.0909 Da
logP: -1.02Crippen estimate
Polar surface area: 71.0 Å²
H-bond donors / acceptors: 0 / 4
Rotatable bonds: 1

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number

51168-26-4

SMILES

CN1C2=C(N=C(N(C2=O)C)OC)N(C1=O)C

InChIKey

ZVQXCXPGLSBNCX-UHFFFAOYSA-N

InChI

InChI=1S/C9H12N4O3/c1-11-5-6(12(2)9(11)15)10-8(16-4)13(3)7(5)14/h1-4H3

Weigh it out

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

Names and synonyms

1 names

Methylliberine

Work with 2-Methoxy-1,7,9-trimethylpurine-6,8-dione

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-dione832-66-655 % similar Caffeine58-08-243 % similar Caffeine monohydrate5743-12-440 % similar Doxofylline69975-86-637 % similar Proxyphylline603-00-935 % similar Acefylline652-37-935 % similar 2,4-Dihydro-5-methoxy-4-methyl-3H-1,2,4-triazol-3-one135302-13-535 % similar Istradefylline155270-99-834 % similar

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

Same formula

Theacrine2309-49-1 Etofylline519-37-9

Elsewhere

PubChem CAS Common Chemistry NIST WebBook