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Alcophosphamide

CAT: 0013-GTR19195736-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19195736-01Size:1 mg
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Description
Alcophosphamide is a urinary metabolite of cyclophosphamide, utilized in proteomics research to study drug-protein interactions. It functions as an analytical standard in investigations of cyclophosphamide metabolism, applicable in both in vivo and in vitro pharmacological and toxicological experiments.
CAS Number
52336-54-6
Smiles
NP (=O) (OCCCO) N (CCCl) CCCl
Molecular Formula
C7H17Cl2N2O3P
Molecular Weight
279.1
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

3-Hydroxypropyl N,N-bis(2-chloroethyl)phosphorodiamidate

Alcophosphamide is a nitrogen mustard.

CAS Number52336-54-6
PubChem CID98612
IUPAC Name3-[amino-[bis(2-chloroethyl)amino]phosphoryl]oxypropan-1-ol
Molecular FormulaC7H17Cl2N2O3P
Molecular Weight279.10
XLogP-0.2
Topological Polar Surface Area75.8
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count9
Heavy Atom Count15
Formal Charge0
Complexity203
SMILES
C(CO)COP(=O)(N)N(CCCl)CCCl
InChI
InChI=1S/C7H17Cl2N2O3P/c8-2-4-11(5-3-9)15(10,13)14-7-1-6-12/h12H,1-7H2,(H2,10,13)
InChIKey
BZGFIGVSVQRQBJ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 3-Hydroxypropyl N,N-bis(2-chloroethyl)phosphorodiamidate
CAS: 52336-54-6
CID: 98612
Formula: C7H17Cl2N2O3P
MW: 279.10
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight279.10
XLogP3-0.2
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count9
Exact Mass278.0353848
Monoisotopic Mass278.0353848
Topological Polar Surface Area75.8 Ų
Heavy Atom Count15
Formal Charge0
Complexity203
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

Alternative Products

CatalogName
T29845-01Alcophosphamide
sc-479861Alcophosphamide-d4
B514570O-Benzyl Alcophosphamide
TRC-B514575-100MGDesamino-Chloro O-Benzyl Alcophosphamide

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