Search Result : Detailed Informations

Low Mol Weight Allergen Name CAS# CID
1-Methyltheobromine / Caffeine / Guaranine / Methyltheobromine / Theine 58-08-2, 95789-13-2 2519
Structure Other Information
Canonical SMILES CN1C=NC2=C1C(=O)N(C(=O)N2C)C
Iso SMILES CN1C=NC2=C1C(=O)N(C(=O)N2C)C
InChI InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3
InChI Key RYYVLZVUVIJVGH-UHFFFAOYSA-N
Formula C8H10N4O2
Mol Weight 194.191
XlogP3 -0.1
Charge 0

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Synonyms Information
CAS Name 1,3,7-trimethylpurine-2,6-dione
IUPAC Name 1,3,7-trimethylpurine-2,6-dione
Openeye Name 1,3,7-trimethylpurine-2,6-dione
Systematic Name 1,3,7-trimethylpurine-2,6-dione
Tratitional Name 1,3,7-trimethylpurine-2,6-dione