Metabolite 4-Thioifosfamide
- Name
- 4-Thioifosfamide
- Description
- Not Available
- Structure
Structure for 4-Thioifosfamide
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 566.394
Monoisotopic: 565.092975577 - Chemical Formula
- C17H30Cl2N5O8PS
- InChI Key
- UINSPYHKZALITP-XNZWOTSQSA-N
- InChI
- InChI=1S/C17H30Cl2N5O8PS/c18-4-6-22-33(31)24(7-5-19)14(3-8-32-33)34-10-12(16(28)21-9-15(26)27)23-13(25)2-1-11(20)17(29)30/h11-12,14H,1-10,20H2,(H,21,28)(H,22,31)(H,23,25)(H,26,27)(H,29,30)/t11-,12-,14?,33?/m0/s1
- IUPAC Name
- (2S)-2-amino-4-{[(1R)-1-[(carboxymethyl)carbamoyl]-2-{[3-(2-chloroethyl)-2-[(2-chloroethyl)amino]-2-oxo-1,3,2lambda5-oxazaphosphinan-4-yl]sulfanyl}ethyl]carbamoyl}butanoic acid
- SMILES
- N[C@@H](CCC(=O)N[C@@H](CSC1CCOP(=O)(NCCCl)N1CCCl)C(=O)NCC(O)=O)C(O)=O
- Reactions
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 205.48573 predictedDeepCCS 1.0 (2019) [M+H]+ 207.84373 predictedDeepCCS 1.0 (2019) [M+Na]+ 213.93689 predictedDeepCCS 1.0 (2019) - External Links
- Not Available
- Predicted Properties
Property Value Source Water Solubility 2.64 mg/mL ALOGPS logP -1.7 ALOGPS logP -4.4 Chemaxon logS -2.3 ALOGPS pKa (Strongest Acidic) 1.8 Chemaxon pKa (Strongest Basic) 9.31 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 8 Chemaxon Hydrogen Donor Count 6 Chemaxon Polar Surface Area 200.39 Å2 Chemaxon Rotatable Bond Count 16 Chemaxon Refractivity 124.84 m3·mol-1 Chemaxon Polarizability 52.19 Å3 Chemaxon Number of Rings 1 Chemaxon Bioavailability 0 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon