Metabolite 4-Hydroxyifosfamide
- Name
- 4-Hydroxyifosfamide
- Description
- Not Available
- Structure
- Synonyms
- 4-Hydroxyisophosphamide
- External IDs
- ASTA-6569
- UNII
- ARX5AJ985I
- CAS number
- 50892-10-9
- Weight
- Average: 277.085
Monoisotopic: 276.019734282 - Chemical Formula
- C7H15Cl2N2O3P
- InChI Key
- JHUJMHKRHQPBRG-UHFFFAOYSA-N
- InChI
- InChI=1S/C7H15Cl2N2O3P/c8-2-4-10-15(13)11(5-3-9)7(12)1-6-14-15/h7,12H,1-6H2,(H,10,13)
- IUPAC Name
- 3-(2-chloroethyl)-2-[(2-chloroethyl)amino]-4-hydroxy-1,3,2lambda5-oxazaphosphinan-2-one
- SMILES
- OC1CCOP(=O)(NCCCl)N1CCCl
- Reactions
- Ifosfamide 4-Hydroxyifosfamide
- 4-Hydroxyifosfamide 4-Ketoifosfamide
- 4-Hydroxyifosfamide aldoifosfamide
- aldoifosfamide Alcoifosfamide
- aldoifosfamide Carboxylifosfamide
- aldoifosfamide Acrolein
- Acrolein Acrylic Acid
- aldoifosfamide Isophosphamide mustard
- Isophosphamide mustard Ifosforamide Aziridinium
- 4-Hydroxyifosfamide 4-Thioifosfamide
- Ifosfamide 4-Hydroxyifosfamide
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 147.651108 predictedDarkChem Lite v0.1.0 [M-H]- 145.81456 predictedDeepCCS 1.0 (2019) [M+H]+ 148.086708 predictedDarkChem Lite v0.1.0 [M+H]+ 148.18864 predictedDeepCCS 1.0 (2019) [M+Na]+ 147.751808 predictedDarkChem Lite v0.1.0 [M+Na]+ 155.92824 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0013861
- KEGG Compound
- C16553
- ChemSpider
- 272429
- ChEBI
- 80560
- ChEMBL
- CHEMBL733
- Predicted Properties
Property Value Source Water Solubility 22.2 mg/mL ALOGPS logP -0.06 ALOGPS logP -0.057 Chemaxon logS -1.1 ALOGPS pKa (Strongest Acidic) 13.4 Chemaxon pKa (Strongest Basic) -3.5 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 2 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 24.72 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