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4-Hydroperoxy Cyclophosphamide-d4

CAT: 0804-HY-117433S-01Size: 100 µgDry Ice: YesHazardous: No
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CAT#:0804-HY-117433S-01Size:100 µg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
4-Hydroperoxy Cyclophosphamide-d4 is the deuterium labeled 4-Hydroperoxy cyclophosphamide. 4-Hydroperoxy cyclophosphamide is the active metabolite form of the proagent Cyclophosphamide. 4-Hydroperoxy cyclophosphamide crosslinks DNA and induces T cell apoptosis independent of death receptor activation, but activates mitochondrial death pathways through production of reactive oxygen species (ROS) . 4-Hydroperoxy cyclophosphamide has the potential for lymphomas and autoimmune disorders[1][2].
CAS Number
1246816-71-6
Product Name Alternative
NIK333
UNSPSC
12352005
Target
Apoptosis; DNA Alkylator/Crosslinker; Drug Metabolite; Reactive Oxygen Species (ROS)
Type
Isotope-Labeled Compounds
Related Pathways
Apoptosis; Cell Cycle/DNA Damage; Immunology/Inflammation; Metabolic Enzyme/Protease; NF-κB
Applications
COVID-19-anti-virus
Field of Research
Inflammation/Immunology
Purity
95.0
Solubility
10 mM in DMSO|DMSO : 50mg/mL (ultrasonic)
Smiles
N(CC(Cl)([2H])[2H])(CC(Cl)([2H])[2H])P1(=O)NC(OO)CCO1
Molecular Formula
C7H11D4Cl2N2O4P
Molecular Weight
297.11
References & Citations
[1]Russak EM, et al. Impact of Deuterium Substitution on the Pharmacokinetics of Pharmaceuticals. Ann Pharmacother. 2019;53 (2) :211-216.|[2]4-hydroperoxy-cyclophosphamide mediates caspase-independent T-cell apoptosis involving oxidative stress-induced nuclear relocation of mitochondrial apoptogenic factors AIF and EndoG
Shipping Conditions
Dry Ice
Storage Conditions
-80°C, stored under nitrogen
Scientific Category
Isotope-Labeled Compounds
Clinical Information
No Development Reported

Chemical Information

4-Hydroperoxy Cyclophosphamide-d4
CAS Number1246816-71-6
PubChem CID71748787
IUPAC NameN,N-bis(2-chloro-2,2-dideuterioethyl)-4-hydroperoxy-2-oxo-1,3,2lambda5-oxazaphosphinan-2-amine
Molecular FormulaC7H15Cl2N2O4P
Molecular Weight297.11
XLogP0.3
Topological Polar Surface Area71
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count6
Heavy Atom Count16
Formal Charge0
Complexity253
SMILES
[2H]C([2H])(CN(CC([2H])([2H])Cl)P1(=O)NC(CCO1)OO)Cl
InChI
InChI=1S/C7H15Cl2N2O4P/c8-2-4-11(5-3-9)16(13)10-7(15-12)1-6-14-16/h7,12H,1-6H2,(H,10,13)/i2D2,3D2
InChIKey
VPAWVRUHMJVRHU-RRVWJQJTSA-N
Chemical Structure
2D Structure
2D structure of 4-Hydroperoxy Cyclophosphamide-d4
CAS: 1246816-71-6
CID: 71748787
Formula: C7H15Cl2N2O4P
MW: 297.11
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight297.11
XLogP30.3
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count6
Exact Mass296.0397563
Monoisotopic Mass296.0397563
Topological Polar Surface Area71 Ų
Heavy Atom Count16
Formal Charge0
Complexity253
Isotope Atom Count4
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count2
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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TRC-H714677-1MG4-Hydroperoxy Cyclophosphamide-d4
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