Metabolite Aldophosphamide
- Name
- Aldophosphamide
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- 7AM2ILM9FI
- CAS number
- Not Available
- Weight
- Average: 277.085
Monoisotopic: 276.019734282 - Chemical Formula
- C7H15Cl2N2O3P
- InChI Key
- QMGUSPDJTPDFSF-UHFFFAOYSA-N
- InChI
- InChI=1S/C7H15Cl2N2O3P/c8-2-4-11(5-3-9)15(10,13)14-7-1-6-12/h6H,1-5,7H2,(H2,10,13)
- IUPAC Name
- 3-({amino[bis(2-chloroethyl)amino]phosphoryl}oxy)propanal
- SMILES
- NP(=O)(OCCC=O)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]- 155.440308 predictedDarkChem Lite v0.1.0 [M-H]- 147.80585 predictedDeepCCS 1.0 (2019) [M+H]+ 155.811008 predictedDarkChem Lite v0.1.0 [M+H]+ 150.44429 predictedDeepCCS 1.0 (2019) [M+Na]+ 155.992408 predictedDarkChem Lite v0.1.0 [M+Na]+ 157.98286 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0060433
- KEGG Compound
- C07645
- ChemSpider
- 96908
- ChEBI
- 2560
- ChEMBL
- CHEMBL1593
- Wikipedia
- Cyclophosphamide
- Predicted Properties
Property Value Source Water Solubility 13.6 mg/mL ALOGPS logP 0.55 ALOGPS logP -0.46 Chemaxon logS -1.3 ALOGPS pKa (Strongest Acidic) 15.1 Chemaxon pKa (Strongest Basic) -7 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 2 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 72.63 Å2 Chemaxon Rotatable Bond Count 9 Chemaxon Refractivity 60.54 m3·mol-1 Chemaxon Polarizability 24.77 Å3 Chemaxon Number of Rings 0 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon