Metabolite 4-Hydroxycyclophosphamide
- Name
- 4-Hydroxycyclophosphamide
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- 1XBF4E50HS
- CAS number
- Not Available
- Weight
- Average: 277.085
Monoisotopic: 276.019734282 - Chemical Formula
- C7H15Cl2N2O3P
- InChI Key
- RANONBLIHMVXAJ-UHFFFAOYSA-N
- InChI
- InChI=1S/C7H15Cl2N2O3P/c8-2-4-11(5-3-9)15(13)10-7(12)1-6-14-15/h7,12H,1-6H2,(H,10,13)
- IUPAC Name
- 2-[bis(2-chloroethyl)amino]-4-hydroxy-1,3,2lambda5-oxazaphosphinan-2-one
- SMILES
- OC1CCOP(=O)(N1)N(CCCl)CCCl
- 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]- 149.710208 predictedDarkChem Lite v0.1.0 [M-H]- 148.97856 predictedDeepCCS 1.0 (2019) [M+H]+ 149.959708 predictedDarkChem Lite v0.1.0 [M+H]+ 151.33656 predictedDeepCCS 1.0 (2019) [M+Na]+ 149.780708 predictedDarkChem Lite v0.1.0 [M+Na]+ 158.49818 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0013856
- KEGG Compound
- C07643
- ChemSpider
- 90110
- ChEBI
- 1864
- ChEMBL
- CHEMBL731
- Wikipedia
- 4-Hydroxycyclophosphamide
- Predicted Properties
Property Value Source Water Solubility 22.5 mg/mL ALOGPS logP -0.02 ALOGPS logP -0.057 Chemaxon logS -1.1 ALOGPS pKa (Strongest Acidic) 12.07 Chemaxon pKa (Strongest Basic) 0.0052 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 61.8 Å2 Chemaxon Rotatable Bond Count 5 Chemaxon Refractivity 59.09 m3·mol-1 Chemaxon Polarizability 24.47 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