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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
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ChemBase ID:
172472
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Molecular Formular:
C9H18Cl2N2NaO5PS2
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Molecular Mass:
423.249151
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Monoisotopic Mass:
421.96694996
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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
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Cite this record
CBID:172472 http://www.chembase.cn/molecule-172472.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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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
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IUPAC Traditional name
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sodium 2-{[(2R,4R)-2-[bis(2-chloroethyl)amino]-2-oxo-1,3,2λ5-oxazaphosphinan-4-yl]sulfanyl}ethanesulfonate
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Synonyms
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rel-2-[[(2R,4R)-2-[Bis(2-chloroethyl)amino]tetrahydro-2-oxido-2H-1,3,2-oxazaphosphorin-4-yl]thio]ethanesulfonic Acid Sodium
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Mafosfamid Sodium
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Z 7557
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cis-Mafosfamide Sodium
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Mafosfamide Sodium Salt
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CAS Number
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PubChem SID
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PubChem CID
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
Data Source
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Data ID
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Price
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TRC
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CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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-0.90017563
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H Acceptors
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5
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H Donor
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1
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LogD (pH = 5.5)
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-2.3189166
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LogD (pH = 7.4)
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-2.3190322
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Log P
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-0.8349709
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Molar Refractivity
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83.7336 cm3
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Polarizability
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34.818455 Å3
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Polar Surface Area
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98.77 Å2
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Rotatable Bonds
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9
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Lipinski's Rule of Five
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true
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DETAILS
DETAILS
TRC
Toronto Research Chemicals -
M110300
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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
PubMed
Google 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
PubChem Patent
Google Patent