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ROS tracer precursor

CAT: 0013-GTR19202606-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19202606-01Size:25 mg
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Description
This precursor is used to synthesize the PET imaging agent [18F]ROStrace, which detects reactive oxygen species (ROS) in vivo. It enables research into oxidative stress mechanisms in neurological disorders and cancer models, supporting both in vitro assays and preclinical imaging studies.
CAS Number
2153480-20-5
Field of Research
Signal Transduction
Smiles
O=C (OC (C) (C) C) NC=1C=CC=2C3=CC=C (C=C3C (C4=CC=C (OCCOS (=O) (=O) C5=CC=C (C=C5) C) C=C4) N (C2C1) C) NC (=O) OC (C) (C) C
Molecular Formula
C39H45N3O8S
Molecular Weight
715.85
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

ROS tracer precursor
CAS Number2153480-20-5
PubChem CID139600302
IUPAC Name2-[4-[5-methyl-3,8-bis[(2-methylpropan-2-yl)oxycarbonylamino]-6H-phenanthridin-6-yl]phenoxy]ethyl 4-methylbenzenesulfonate
Molecular FormulaC39H45N3O8S
Molecular Weight715.9
XLogP7.4
Topological Polar Surface Area141
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count9
Rotatable Bond Count13
Heavy Atom Count51
Formal Charge0
Complexity1260
SMILES
CC1=CC=C(C=C1)S(=O)(=O)OCCOC2=CC=C(C=C2)C3C4=C(C=CC(=C4)NC(=O)OC(C)(C)C)C5=C(N3C)C=C(C=C5)NC(=O)OC(C)(C)C
InChI
InChI=1S/C39H45N3O8S/c1-25-9-17-30(18-10-25)51(45,46)48-22-21-47-29-15-11-26(12-16-29)35-33-23-27(40-36(43)49-38(2,3)4)13-19-31(33)32-20-14-28(24-34(32)42(35)8)41-37(44)50-39(5,6)7/h9-20,23-24,35H,21-22H2,1-8H3,(H,40,43)(H,41,44)
InChIKey
PVAWZLJBKPGCNK-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of ROS tracer precursor
CAS: 2153480-20-5
CID: 139600302
Formula: C39H45N3O8S
MW: 715.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight715.9
XLogP37.4
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count9
Rotatable Bond Count13
Exact Mass715.29273658
Monoisotopic Mass715.29273658
Topological Polar Surface Area141 Ų
Heavy Atom Count51
Formal Charge0
Complexity1260
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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