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
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-01r6-3930000000-ff6f36c8b42295802040
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-002f-1690000000-2f2c4a4d1c86c49c9b63
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-01t9-5290000000-9976e8b23d0ae6ff439c
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-0920000000-cd587b2b5d4936d265cb
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-003r-9780000000-dfae44c8a01d5833ee48
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-9700000000-50334f8f6013e2db73a6
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-01t9-9000000000-f7ac653de55074beb2f3
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-155.440308
predicted
DarkChem Lite v0.1.0
[M-H]-147.80585
predicted
DeepCCS 1.0 (2019)
[M+H]+155.811008
predicted
DarkChem Lite v0.1.0
[M+H]+150.44429
predicted
DeepCCS 1.0 (2019)
[M+Na]+155.992408
predicted
DarkChem Lite v0.1.0
[M+Na]+157.98286
predicted
DeepCCS 1.0 (2019)
Human Metabolome Database
HMDB0060433
KEGG Compound
C07645
ChemSpider
96908
ChEBI
2560
ChEMBL
CHEMBL1593
Wikipedia
Cyclophosphamide
Predicted Properties
PropertyValueSource
Water Solubility13.6 mg/mLALOGPS
logP0.55ALOGPS
logP-0.46Chemaxon
logS-1.3ALOGPS
pKa (Strongest Acidic)15.1Chemaxon
pKa (Strongest Basic)-7Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count2Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area72.63 Å2Chemaxon
Rotatable Bond Count9Chemaxon
Refractivity60.54 m3·mol-1Chemaxon
Polarizability24.77 Å3Chemaxon
Number of Rings0Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon