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Acetaldophosphamide

CAT: 0931-T29549-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0931-T29549-02Size:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
113341-60-9
Target
Others, Endogenous Metabolite
Related Pathways
Metabolism, Others
Bioactivity
Acetaldophosphamide is a novel stable aldophosphamide analog.
Smiles
O=C(OC(OC(=O)C)CCOP(=O)(N)N(CCCl)CCCl)C
Molecular Formula
C11H21Cl2N2O6P
Molecular Weight
379.17
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Acetaldophosphamide

promising drug for in vitro purging of bone marrow cells; structure given in first source

CAS Number113341-60-9
PubChem CID163905
IUPAC Name[1-acetyloxy-3-[amino-[bis(2-chloroethyl)amino]phosphoryl]oxypropyl] acetate
Molecular FormulaC11H21Cl2N2O6P
Molecular Weight379.17
XLogP0.4
Topological Polar Surface Area108
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count8
Rotatable Bond Count13
Heavy Atom Count22
Formal Charge0
Complexity390
SMILES
CC(=O)OC(CCOP(=O)(N)N(CCCl)CCCl)OC(=O)C
InChI
InChI=1S/C11H21Cl2N2O6P/c1-9(16)20-11(21-10(2)17)3-8-19-22(14,18)15(6-4-12)7-5-13/h11H,3-8H2,1-2H3,(H2,14,18)
InChIKey
QSXPVYOILSESJY-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Acetaldophosphamide
CAS: 113341-60-9
CID: 163905
Formula: C11H21Cl2N2O6P
MW: 379.17
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight379.17
XLogP30.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count8
Rotatable Bond Count13
Exact Mass378.0514288
Monoisotopic Mass378.0514288
Topological Polar Surface Area108 Ų
Heavy Atom Count22
Formal Charge0
Complexity390
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
HY-127027Acetaldophosphamide

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