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
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-02bu-5890000000-a427d5c4bf9209482b43
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4l-0970000000-5320b0ce142e87435fd8
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-0090000000-0f2d7379992b594437fc
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0bti-4900000000-38d560676293492c6c4f
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0fc9-2290000000-b4dfcb85d077525fb37c
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-03di-9400000000-301f522423c36f84c6f4
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-03di-9110000000-5c63d6ec500eedfd00f9
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-149.710208
predicted
DarkChem Lite v0.1.0
[M-H]-148.97856
predicted
DeepCCS 1.0 (2019)
[M+H]+149.959708
predicted
DarkChem Lite v0.1.0
[M+H]+151.33656
predicted
DeepCCS 1.0 (2019)
[M+Na]+149.780708
predicted
DarkChem Lite v0.1.0
[M+Na]+158.49818
predicted
DeepCCS 1.0 (2019)
Human Metabolome Database
HMDB0013856
KEGG Compound
C07643
ChemSpider
90110
ChEBI
1864
ChEMBL
CHEMBL731
Wikipedia
4-Hydroxycyclophosphamide
Predicted Properties
PropertyValueSource
Water Solubility22.5 mg/mLALOGPS
logP-0.02ALOGPS
logP-0.057Chemaxon
logS-1.1ALOGPS
pKa (Strongest Acidic)12.07Chemaxon
pKa (Strongest Basic)0.0052Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area61.8 Å2Chemaxon
Rotatable Bond Count5Chemaxon
Refractivity59.09 m3·mol-1Chemaxon
Polarizability24.47 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon