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Details

Stereochemistry RACEMIC
Molecular Formula C8H9FN2O3.4C4H4N2O2
Molecular Weight 648.5141
Optical Activity ( + / - )
Defined Stereocenters 0 / 1
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of TEGAFUR-URACIL

SMILES

O=C1NC=CC(=O)N1.O=C2NC=CC(=O)N2.O=C3NC=CC(=O)N3.O=C4NC=CC(=O)N4.FC5=CN(C6CCCO6)C(=O)NC5=O

InChI

InChIKey=VIPYMVHKZIESFX-UHFFFAOYSA-N
InChI=1S/C8H9FN2O3.4C4H4N2O2/c9-5-4-11(6-2-1-3-14-6)8(13)10-7(5)12;4*7-3-1-2-5-4(8)6-3/h4,6H,1-3H2,(H,10,12,13);4*1-2H,(H2,5,6,7,8)

HIDE SMILES / InChI

Molecular Formula C8H9FN2O3
Molecular Weight 200.1671
Charge 0
Count
MOL RATIO 1 MOL RATIO (average)
Stereochemistry RACEMIC
Additional Stereochemistry No
Defined Stereocenters 0 / 1
E/Z Centers 0
Optical Activity ( + / - )

Molecular Formula C4H4N2O2
Molecular Weight 112.0868
Charge 0
Count
MOL RATIO 4 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
HMI5GR78FR
Record Status Validated (UNII)
Record Version