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Chemical structure of Theobromine-d3

GC70025

Theobromine-d3

Also known as 3-methyl-7-(trideuteriomethyl)purine-2,6-dione

Theobromine-d3 is the deuterated form of Theobromine· Theobromine is a methylxanthine found in cocoa beans that can inhibit adenosine receptor A1 (AR1) signaling

ChemicalCAS65566-69-0MW183.18FormulaC7H5D3N4O2
CAS number
65566-69-0
Molecular weight
183.18
Formula
C7H5D3N4O2
Solubility
H2O : 1·1 mg/mL (6·01 mM; Need ultrasonic); DMSO : 1·1 mg/mL (6·01 mM; Need ultrasonic)
InChIKey
YAPQBXQYLJRXSA-FIBGUPNXSA-N
Catalogue number
GC70025
Brand
GLPBIO
Computed properties PubChem CID 16120415 · XLogP -0.8 · TPSA 67.2 Ų · H-bond donors 1
XLogP
-0.8
TPSA
67.2 Ų
H-bond donors
1
H-bond acceptors
3
Rotatable bonds
0
Heavy atoms
13

SMILES [2H]C([2H])([2H])N1C=NC2=C1C(=O)NC(=O)N2C

Computed descriptors from PubChem (CID 16120415), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

Ordering in Israel

Lead time
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Documents
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