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Reference substances

Reference substances

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General information

Inventory

EC number:
200-362-1
EC name:
Caffeine
CAS number:
58-08-2

No inventory information available

Reference substance information

IUPAC name:
1,3,7-trimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione
Synonyms
Names:
1H-Purine-2,6-dione, 3,7-dihydro-1,3,7-trimethyl-
Identifier:
CAS number
58-08-2
Identifier:
EC number
200-362-1
Identifier:
IUPAC name
1,3,7-trimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione
Identifier:
IUPAC name
1,3,7-trimethylpurine-2,6-dione
Identifier:
other: SMILES notation
CN1C=NC2=C1C(=O)N(C(=O)N2C)C
Identifier:
other: InChl
InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3
1,3,7-trimethyl-3,7-dihydro-1H-purine-2,6-dione

CAS information

CAS number:
58-08-2

Molecular and structural information

Molecular formula:
C8H10N4O2
Molecular weight:
194.191
SMILES notation:
CN1C(=O)N(C)c2ncn(C)c2C1=O
InChl:
InChI=1/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3
Structural formula:
Chemical structure