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(Rac) -Plevitrexed

CAT: 0013-GTR19204977-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19204977-02Size:50 mg
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Description
Plevitrexed is a potent, orally bioavailable thymidylate synthase inhibitor. Its racemic form, (Rac) -Plevitrexed, is used in biochemical and cancer research, including in vitro enzyme assays and in vivo studies investigating antitumor activity.
CAS Number
153538-08-0
Field of Research
Cell Biology, Molecular Biology, Signal Transduction
Smiles
O=C1C=2C (=CC (C) =C (CN (CC#C) C3=CC (F) =C (C (NC (CCC=4NN=NN4) C (O) =O) =O) C=C3) C2) NC (C) =N1
Molecular Formula
C26H25FN8O4
Molecular Weight
532.53
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Plevitrexed, (+/-)-
CAS Number153538-08-0
PubChem CID135468750
IUPAC Name2-[[4-[(2,7-dimethyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-2-fluorobenzoyl]amino]-4-(2H-tetrazol-5-yl)butanoic acid
Molecular FormulaC26H25FN8O4
Molecular Weight532.5
XLogP1.7
Topological Polar Surface Area166
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count10
Rotatable Bond Count10
Heavy Atom Count39
Formal Charge0
Complexity1000
SMILES
CC1=CC2=C(C=C1CN(CC#C)C3=CC(=C(C=C3)C(=O)NC(CCC4=NNN=N4)C(=O)O)F)C(=O)NC(=N2)C
InChI
InChI=1S/C26H25FN8O4/c1-4-9-35(13-16-11-19-22(10-14(16)2)28-15(3)29-25(19)37)17-5-6-18(20(27)12-17)24(36)30-21(26(38)39)7-8-23-31-33-34-32-23/h1,5-6,10-12,21H,7-9,13H2,2-3H3,(H,30,36)(H,38,39)(H,28,29,37)(H,31,32,33,34)
InChIKey
IEJSCSAMMLUINT-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Plevitrexed, (+/-)-
CAS: 153538-08-0
CID: 135468750
Formula: C26H25FN8O4
MW: 532.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight532.5
XLogP31.7
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count10
Rotatable Bond Count10
Exact Mass532.19827947
Monoisotopic Mass532.19827947
Topological Polar Surface Area166 Ų
Heavy Atom Count39
Formal Charge0
Complexity1000
Isotope Atom Count0
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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