[(E)-3-[amino-[bis(2-chloroethyl)amino]phosphoryl]oxypropylideneamino]urea
Basic information
- CAS
53948-46-2- Standard SMILES
NC(=O)N/N=C/CCOP(N)(=O)N(CCCl)CCCl- InChIKey
DDSWASMKEIRTLV-YIXHJXPBSA-N- Molecular formula
- C8H18Cl2N5O3P
- Average molar mass
- 334.14 g/mol
- Monoisotopic mass
- 333.0524318
Names & identifiers
- Preferred name
- [(E)-3-[amino-[bis(2-chloroethyl)amino]phosphoryl]oxypropylideneamino]urea
- IUPAC
- [(E)-3-[amino-[bis(2-chloroethyl)amino]phosphoryl]oxypropylideneamino]urea
- English name
- Hydroxy cyclophosphaMide SeMicarbazone
- Molecular formula
- C8H18Cl2N5O3P
- Molecular weight
- 334.14
Names & synonyms
53948-46-2Hydroxy Cyclophosphamide Semicarbazone (80%)[(E)-3-[amino-[bis(2-chloroethyl)amino]phosphoryl]oxypropylideneamino]ureaNSC319519N,N-bis(2-chloroethyl)phosphorodiamidic Acid 3-[2-(Aminocarbonyl)hydrazinylidene]propyl Ester; NSC 319519; Aldophosphamide Semicarbazone;DTXSID50317635NSC-319519(3E)-3-(2-Carbamoylhydrazinylidene)propyl N,N-bis(2-chloroethyl)phosphorodiamidateAldophosphamide SemicarbazoneHydroxy cyclophosphaMide SeMicarbazonePhosphorodiamidic acid, N,N-bis(2-chloroethyl)-, 3-[2-(aminocarbonyl)hydrazinylidene]propyl ester
Database identifiers
- CAS
53948-46-2- PubChem CID
- 330552
- DTXSID
DTXSID50317635
Properties
Computed structural properties
- XLogP
- -1.3
- Topological polar surface area
- 123 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 10
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 338
Physicochemical properties
- Density
- 1.551 · 1.551±0.14 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- storage temp.
- -20 °C · Hygroscopic, -20°C Freezer, Under inert atmosphere
- solubility
- Dichloromethane (Sparingly), DMSO (Slightly), Methanol (Slightly)
- form
- Solid
- pka
- 11.627 · 11.627±0.46(predicted)
- color
- Colourless to Pale Yellow Oil
- Stability
- Hygroscopic
Chemistry & industry
Applications
UsesAldophosphamide Semicarbazone is a major metabolite of cyclophosphamide (C988580), a cytotoxic nitrogen mustard derivative widely used in cancer chemotherapy. It cross-links DNA, causes strand breakage, and induces mutations. Its clinical activity is associated with a decrease in aldehyde dehydrogenase 1 (ALDH1) activity.This compound is suitable for aldehyde dehydrogenase (ALDH) related research.
UsesHydroxy cyclophosphaMide SeMicarbazone is a major metabolite of cyclophosphamide (C988580), a cytotoxic nitrogen mustard derivative widely used in cancer chemotherapy. It cross-links DNA, causes strand breakage, and induces mutations. Its clinical activity is associated with a decrease in aldehyde dehydrogenase 1 (ALDH1) activity.
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