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PR-104A

CAT: 0013-GTR19196698-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19196698-01Size:25 mg
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Description
PR-104A is a hypoxia-activated prodrug designed for anticancer research. It is metabolized under low-oxygen conditions to release cytotoxic DNA cross-linking agents, enabling the study of hypoxic tumor targeting in both in vitro and in vivo experimental models.
CAS Number
680199-06-8
Field of Research
Metabolism Research, Molecular Biology
Smiles
CS (=O) (=O) OCCN (CCBr) c1c (cc (cc1[N+] ([O-]) =O) [N+] ([O-]) =O) C (=O) NCCO
Molecular Formula
C14H19BrN4O9S
Molecular Weight
499.29
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

PR-104A

3,5-dinitrobenzamide nitrogen mustard, an alkyating antineoplastic; PR-104A is the corresponding alcohol of PR104

CAS Number680199-06-8
PubChem CID9848786
IUPAC Name2-[N-(2-bromoethyl)-2-(2-hydroxyethylcarbamoyl)-4,6-dinitroanilino]ethyl methanesulfonate
Molecular FormulaC14H19BrN4O9S
Molecular Weight499.29
XLogP0.5
Topological Polar Surface Area196
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count10
Rotatable Bond Count10
Heavy Atom Count29
Formal Charge0
Complexity676
SMILES
CS(=O)(=O)OCCN(CCBr)C1=C(C=C(C=C1[N+](=O)[O-])[N+](=O)[O-])C(=O)NCCO
InChI
InChI=1S/C14H19BrN4O9S/c1-29(26,27)28-7-5-17(4-2-15)13-11(14(21)16-3-6-20)8-10(18(22)23)9-12(13)19(24)25/h8-9,20H,2-7H2,1H3,(H,16,21)
InChIKey
AZICEEZSDKZDHX-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of PR-104A
CAS: 680199-06-8
CID: 9848786
Formula: C14H19BrN4O9S
MW: 499.29
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight499.29
XLogP30.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count10
Rotatable Bond Count10
Exact Mass498.00561
Monoisotopic Mass498.00561
Topological Polar Surface Area196 Ų
Heavy Atom Count29
Formal Charge0
Complexity676
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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BA3935-10PR-104A
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