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Chemical structure of Methylliberine

GC91900

Methylliberine

Also known as 2-methoxy-1,7,9-trimethylpurine-6,8-dione

Methylliberine is a methylxanthine alkaloid that has been found in C· liberica

ChemicalCAS51168-26-4MW224.2FormulaC9H12N4O3
CAS number
51168-26-4
Molecular weight
224.2
Formula
C9H12N4O3
Solubility
Ethanol： Sparingly soluble： 1–10 mg/ml
InChIKey
ZVQXCXPGLSBNCX-UHFFFAOYSA-N
Catalogue number
GC91900
Brand
GLPBIO
Computed properties PubChem CID 15872156 · XLogP -0.7 · TPSA 65.5 Ų · H-bond donors 0
XLogP
-0.7
TPSA
65.5 Ų
H-bond donors
0
H-bond acceptors
4
Rotatable bonds
1
Heavy atoms
16

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

Computed descriptors from PubChem (CID 15872156), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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