Metabolite 4-Ketocyclophosphamide
- Name
- 4-Ketocyclophosphamide
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- N9DU5QVF19
- CAS number
- Not Available
- Weight
- Average: 275.069
Monoisotopic: 274.004084218 - Chemical Formula
- C7H13Cl2N2O3P
- InChI Key
- VBMZHOCORXMDJU-UHFFFAOYSA-N
- InChI
- InChI=1S/C7H13Cl2N2O3P/c8-2-4-11(5-3-9)15(13)10-7(12)1-6-14-15/h1-6H2,(H,10,12,13)
- IUPAC Name
- 2-[bis(2-chloroethyl)amino]-1,3,2lambda5-oxazaphosphinane-2,4-dione
- SMILES
- ClCCN(CCCl)P1(=O)NC(=O)CCO1
- Reactions
- Cyclophosphamide 4-Hydroxycyclophosphamide
- 4-Hydroxycyclophosphamide 4-Ketocyclophosphamide
- 4-Hydroxycyclophosphamide Aldophosphamide
- Aldophosphamide Carboxyphosphamide
- Carboxyphosphamide Nornitrogen mustard
- Aldophosphamide Alcophosphamide
- Aldophosphamide Carboxyphosphamide
- Aldophosphamide Acrolein
- Acrolein Acrylic Acid
- Aldophosphamide Phosphoramide Mustard
- Phosphoramide Mustard Phosphoramide Aziridinium
- Aldophosphamide Carboxyphosphamide
- Cyclophosphamide 4-Hydroxycyclophosphamide
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 149.6777578 predictedDarkChem Lite v0.1.0 [M-H]- 149.34651 predictedDeepCCS 1.0 (2019) [M+H]+ 149.0314578 predictedDarkChem Lite v0.1.0 [M+H]+ 152.9441 predictedDeepCCS 1.0 (2019) [M+Na]+ 149.7323578 predictedDarkChem Lite v0.1.0 [M+Na]+ 161.74043 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0060686
- KEGG Compound
- C07644
- ChemSpider
- 31058
- ChEBI
- 1887
- ChEMBL
- CHEMBL3544546
- Predicted Properties
Property Value Source Water Solubility 14.3 mg/mL ALOGPS logP 0.15 ALOGPS logP -0.089 Chemaxon logS -1.3 ALOGPS pKa (Strongest Acidic) 10.91 Chemaxon pKa (Strongest Basic) -9.4 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 2 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 58.64 Å2 Chemaxon Rotatable Bond Count 5 Chemaxon Refractivity 58.39 m3·mol-1 Chemaxon Polarizability 23.83 Å3 Chemaxon Number of Rings 1 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon