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Tegafur-13C,15N2

CAT: 0572-TRC-T013903-10MGSize: 10 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-T013903-10MGSize:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1189456-27-6
Hazard Statement
Toxic if swallowed; UN number: UN2811; Packing Group: II
Smiles
FC1=C[15N](C2CCCO2)[13C](=O)[15NH]C1=O
Molecular Formula
13C C7 H9 F 15N2 O3
Molecular Weight
203.15
InChI
InChI=1S/C8H9FN2O3/c9-5-4-11(6-2-1-3-14-6)8(13)10-7(5)12/h4,6H,1-3H2,(H,10,12,13)/i8+1,10+1,11+1
Additionnal Information
IUPAC name: 5-fluoro-1-(oxolan-2-yl)(2^{13}C,1,3-^{15}N_{2})pyrimidine-2,4-dione
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

Chemical Information

Tegafur-13C,15N2
CAS Number1189456-27-6
PubChem CID71434333
IUPAC Name5-fluoro-1-(oxolan-2-yl)(213C,1,3-15N2)pyrimidine-2,4-dione
Molecular FormulaC8H9FN2O3
Molecular Weight203.15
XLogP-0.3
Topological Polar Surface Area58.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count1
Heavy Atom Count14
Formal Charge0
Complexity316
SMILES
C1CC(OC1)[15N]2C=C(C(=O)[15NH][13C]2=O)F
InChI
InChI=1S/C8H9FN2O3/c9-5-4-11(6-2-1-3-14-6)8(13)10-7(5)12/h4,6H,1-3H2,(H,10,12,13)/i8+1,10+1,11+1
InChIKey
WFWLQNSHRPWKFK-HLDOMDIUSA-N
Chemical Structure
2D Structure
2D structure of Tegafur-13C,15N2
CAS: 1189456-27-6
CID: 71434333
Formula: C8H9FN2O3
MW: 203.15
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight203.15
XLogP3-0.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count1
Exact Mass203.05714494
Monoisotopic Mass203.05714494
Topological Polar Surface Area58.6 Ų
Heavy Atom Count14
Formal Charge0
Complexity316
Isotope Atom Count3
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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Alternative Products

CatalogName
MBS6050693-01Tegafur-13C,15N2
AR-T01348-01Tegafur-13C-15N2
D1814-10Debrisoquin-13C,15N2 (3,4-Dihydro-2 (1H) -isoquinolinecarboximidamide-13C,15N2, Debrisoquine-13C,15N2, Isocaramidine-13C,15N2)
MBS6030260-01Debrisoquin-13C,15N2 (3,4-Dihydro-2(1H)-isoquinolinecarboximidamide-13C,15N2, Debrisoquine-13C,15N2, Isocaramidine-13C,15N2)
AR-C07192-01Chlorothiazide-13C,15N2 (Hydrochlorothiazide EP Impurity A-13C,15N2)
CS-I-00532Pyrimethanil-[13C,15N2]
CS-W-00160Nitrofurazone-13C,15N2
CS-O-06704Lamivudine-13C,15N2
CS-O-02881Cefixime-13C,15N2
CS-O-03343Allopurinol-13C,15N2

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