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Chemical structure of 1,3-Dimethyluric acid

GC30749

1,3-Dimethyluric acid

Also known as 1,3-dimethyl-7,9-dihydropurine-2,6,8-trione

1,3-Dimethyluric acid is a product of theophylline metabolism in man

ChemicalCAS944-73-0MW196.16FormulaC7H8N4O3
CAS number
944-73-0
Molecular weight
196.16
Formula
C7H8N4O3
Solubility
DMSO ： 5 mg/mL (25·49 mM; ultrasonic and warming and heat to 60°C)
InChIKey
OTSBKHHWSQYEHK-UHFFFAOYSA-N
Catalogue number
GC30749
Brand
GLPBIO
Computed properties PubChem CID 70346 · XLogP -0.5 · TPSA 81.8 Ų · H-bond donors 2
XLogP
-0.5
TPSA
81.8 Ų
H-bond donors
2
H-bond acceptors
3
Rotatable bonds
0
Heavy atoms
14

SMILES CN1C2=C(C(=O)N(C1=O)C)NC(=O)N2

Computed descriptors from PubChem (CID 70346), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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