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Details

Stereochemistry ACHIRAL
Molecular Formula C6H5BrN4O2
Molecular Weight 245.034
Optical Activity NONE
Defined Stereocenters 0 / 0
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of 8-Bromo-3-methylxanthine

SMILES

CN1C2=C(NC(Br)=N2)C(=O)NC1=O

InChI

InChIKey=QTEQVEJOXGBDGI-UHFFFAOYSA-N
InChI=1S/C6H5BrN4O2/c1-11-3-2(8-5(7)9-3)4(12)10-6(11)13/h1H3,(H,8,9)(H,10,12,13)

HIDE SMILES / InChI

Molecular Formula C6H5BrN4O2
Molecular Weight 245.034
Charge 0
Count
MOL RATIO 1 MOL RATIO (average)
Stereochemistry ACHIRAL
Additional Stereochemistry No
Defined Stereocenters 0 / 0
E/Z Centers 0
Optical Activity NONE

Approval Year

Substance Class Chemical
Record UNII
EFS66989G3
Record Status Validated (UNII)
Record Version