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Tipiracil

CAT: 1489-T6690-04Size: 25 gDry Ice: NoHazardous: No
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CAT#:1489-T6690-04Size:25 g
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CAS Number
183204-72-0
Purity
0.98

Chemical Information

5-Chloro-6-(1-(2-iminopyrrolidinyl) methyl)uracil hydrochloride

Tipiracil hydrochloride is a hydrochloride obtained by combining tipiracil with one equivalent of hydrochloric acid. Used in combination with trifluridine, a nucleoside metabolic inhibitor, for treatment of advanced/relapsed unresectable colorectal cancer. It has a role as an antineoplastic agent and an EC 2.4.2.4 (thymidine phosphorylase) inhibitor. It is an iminium salt and a hydrochloride. It contains a tipiracil(1+).

CAS Number183204-72-0
PubChem CID9903778
IUPAC Name5-chloro-6-[(2-iminopyrrolidin-1-yl)methyl]-1H-pyrimidine-2,4-dione;hydrochloride
Molecular FormulaC9H12Cl2N4O2
Molecular Weight279.12
Topological Polar Surface Area85.3
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count3
Rotatable Bond Count2
Heavy Atom Count17
Formal Charge0
Complexity404
SMILES
C1CC(=N)N(C1)CC2=C(C(=O)NC(=O)N2)Cl.Cl
InChI
InChI=1S/C9H11ClN4O2.ClH/c10-7-5(12-9(16)13-8(7)15)4-14-3-1-2-6(14)11;/h11H,1-4H2,(H2,12,13,15,16);1H
InChIKey
KGHYQYACJRXCAT-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 5-Chloro-6-(1-(2-iminopyrrolidinyl) methyl)uracil hydrochloride
CAS: 183204-72-0
CID: 9903778
Formula: C9H12Cl2N4O2
MW: 279.12
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight279.12
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count3
Rotatable Bond Count2
Exact Mass278.0337310
Monoisotopic Mass278.0337310
Topological Polar Surface Area85.3 Ų
Heavy Atom Count17
Formal Charge0
Complexity404
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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