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Reference substances

Reference substances

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General information

Inventory

EC number:
201-494-2
EC name:
Theobromine
CAS number:
83-67-0

No inventory information available

Reference substance information

IUPAC name:
3,7-dimethyl-3,7-dihydro-1H-purine-2,6-dione
Synonyms
Names:
1H-Purine-2,6-dione, 3,7-dihydro-3,7-dimethyl-

CAS information

CAS number:
83-67-0

Molecular and structural information

Molecular formula:
C7H8N4O2
Molecular weight:
180.164
SMILES notation:
CN1C(=O)NC(=O)c2c1ncn2C
InChl:
InChI=1/C7H8N4O2/c1-10-3-8-5-4(10)6(12)9-7(13)11(5)2/h3H,1-2H3,(H,9,12,13)
Structural formula:
Chemical structure