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84211-05-2 molecular structure
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sodium 2-{[(2R,4R)-2-[bis(2-chloroethyl)amino]-2-oxo-1,3,2λ5-oxazaphosphinan-4-yl]sulfanyl}ethane-1-sulfonate

ChemBase ID: 172472
Molecular Formular: C9H18Cl2N2NaO5PS2
Molecular Mass: 423.249151
Monoisotopic Mass: 421.96694996
SMILES and InChIs

SMILES:
C1CO[P@](=O)(N[C@@H]1SCCS(=O)(=O)[O-])N(CCCl)CCCl.[Na+]
Canonical SMILES:
ClCCN([P@]1(=O)OCC[C@H](N1)SCCS(=O)(=O)[O-])CCCl.[Na+]
InChI:
InChI=1S/C9H19Cl2N2O5PS2.Na/c10-2-4-13(5-3-11)19(14)12-9(1-6-18-19)20-7-8-21(15,16)17;/h9H,1-8H2,(H,12,14)(H,15,16,17);/q;+1/p-1/t9-,19-;/m1./s1
InChIKey:
LHXWPBHSZFEANP-KCPSBDNSSA-M

Cite this record

CBID:172472 http://www.chembase.cn/molecule-172472.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
sodium 2-{[(2R,4R)-2-[bis(2-chloroethyl)amino]-2-oxo-1,3,2λ5-oxazaphosphinan-4-yl]sulfanyl}ethane-1-sulfonate
IUPAC Traditional name
sodium 2-{[(2R,4R)-2-[bis(2-chloroethyl)amino]-2-oxo-1,3,2λ5-oxazaphosphinan-4-yl]sulfanyl}ethanesulfonate
Synonyms
rel-2-[[(2R,4R)-2-[Bis(2-chloroethyl)amino]tetrahydro-2-oxido-2H-1,3,2-oxazaphosphorin-4-yl]thio]ethanesulfonic Acid Sodium
Mafosfamid Sodium
Z 7557
cis-Mafosfamide Sodium
Mafosfamide Sodium Salt
CAS Number
84211-05-2
PubChem SID
164228382
PubChem CID
71749874

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC M110300 external link Add to cart
PubChem 71749874 external link
Data Source Data ID Price
TRC
M110300 external link Add to cart Please log in.
Data Source Data ID
PubChem 71749874 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa -0.90017563  H Acceptors
H Donor LogD (pH = 5.5) -2.3189166 
LogD (pH = 7.4) -2.3190322  Log P -0.8349709 
Molar Refractivity 83.7336 cm3 Polarizability 34.818455 Å3
Polar Surface Area 98.77 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
DMSO expand Show data source
Methanol expand Show data source
Apperance
White Solid expand Show data source
Melting Point
>145°C (dec.) expand Show data source
Storage Condition
Hygroscopic, -20°C Freezer, Under Inert Atmosphere expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - M110300 external link
A Cyclophosphamide analog which induces apoptosis dose and time dependently in lymphoblastoid cells, with clearly more apoptosis in p53wt cells. Antitumor agent.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Roy, P., et al.: Drug Metab. Dispos., 27, 655 (1999)
  • • Lips, J., et al.: Carcinogenesis, 22, 579 (1999)
  • • Ward, I., et al.: J. Biol. Chem., 276, 47759 (1999)
  • • Zhou, B., et al.: Cancer Biol. Ther., 2, S16 (1999)
  • • Roos, W., et al.: Oncogene, 26, 186 (1999)
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PATENTS

PATENTS

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INTERNET

INTERNET

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