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PR-104

CAT: 0013-GTR19191520-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19191520-01Size:25 mg
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Description
PR-104
CAS Number
851627-62-8
Field of Research
Molecular Biology
Smiles
N (CCOS (C) (=O) =O) (CCBr) C1=C (C (NCCOP (=O) (O) O) =O) C=C (N (=O) =O) C=C1N (=O) =O
Molecular Formula
C14H20BrN4O12PS
Molecular Weight
579.27
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Pr 104

Nitrogen Mustard Prodrug PR-104 is a non-toxic, small-molecule, hypoxia-activated, 3,5-dinitrobenzamide nitrogen mustard pre-prodrug with potential antitumor activity. Upon intravenous administration, PR-104 is converted by systemic phosphatases to the alcohol intermediate PR-104A, which is reduced to form the active DNA-crosslinking mustard species hydroxylamine PR-104H intracellularly under hypoxic conditions. PR-104H specifically crosslinks hypoxic tumor cell DNA, resulting in the inhibition of DNA repair and synthesis, cell-cycle arrest, and apoptosis in susceptible hypoxic tumor cell populations while sparing normoxic tissues.

CAS Number851627-62-8
PubChem CID11455973
IUPAC Name2-[N-(2-bromoethyl)-2,4-dinitro-6-(2-phosphonooxyethylcarbamoyl)anilino]ethyl methanesulfonate
Molecular FormulaC14H20BrN4O12PS
Molecular Weight579.3
XLogP-0.6
Topological Polar Surface Area242
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count13
Rotatable Bond Count12
Heavy Atom Count33
Formal Charge0
Complexity839
SMILES
CS(=O)(=O)OCCN(CCBr)C1=C(C=C(C=C1[N+](=O)[O-])[N+](=O)[O-])C(=O)NCCOP(=O)(O)O
InChI
InChI=1S/C14H20BrN4O12PS/c1-33(28,29)31-7-5-17(4-2-15)13-11(14(20)16-3-6-30-32(25,26)27)8-10(18(21)22)9-12(13)19(23)24/h8-9H,2-7H2,1H3,(H,16,20)(H2,25,26,27)
InChIKey
GZSOKPMDWVRVMG-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Pr 104
CAS: 851627-62-8
CID: 11455973
Formula: C14H20BrN4O12PS
MW: 579.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight579.3
XLogP3-0.6
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count13
Rotatable Bond Count12
Exact Mass577.97194
Monoisotopic Mass577.97194
Topological Polar Surface Area242 Ų
Heavy Atom Count33
Formal Charge0
Complexity839
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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Alternative Products

CatalogName
BA3934-5PR-104
T40947PR-104 sodium
HY-16406PR-104 (sodium)
A13988-100PR-104 100mg
A13988-50PR-104 50mg
A13988-25PR-104 25mg
A13988-5PR-104 5mg
A13988-10PR-104 10mg
MBS130731-01U-104, NSC-213841; MST-104
A4358-25U-104

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