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Mafosfamide Sodium Salt

CAT: 0572-TRC-M110300-10MGSize: 10 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-M110300-10MGSize:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
84211-05-2
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;
Hazard Statement
No Data Available
Smiles
N(CCCl)(CCCl)P1(=O)N[C@H](SCCS(=O)(=O)O)CCO1.[Na]
Molecular Formula
C9H18Cl2N2NaO5PS2
Molecular Weight
423.24
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
Additionnal Information
IUPAC name: sodium 2-(((2R,4R)-2-(bis(2-chloroethyl)amino)-2-oxido-1,3,2-oxazaphosphinan-4-yl)thio)ethane-1-sulfonate
Shipping Conditions
Dry Pack
Storage Conditions
-20°C

Chemical Information

Mafosfamide Sodium Salt
CAS Number84211-05-2
PubChem CID104746
IUPAC Name2-[[2-[bis(2-chloroethyl)amino]-2-oxo-1,3,2lambda5-oxazaphosphinan-4-yl]sulfanyl]ethanesulfonic acid
Molecular FormulaC9H19Cl2N2O5PS2
Molecular Weight401.3
XLogP0.4
Topological Polar Surface Area130
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count9
Heavy Atom Count21
Formal Charge0
Complexity456
SMILES
C1COP(=O)(NC1SCCS(=O)(=O)O)N(CCCl)CCCl
InChI
InChI=1S/C9H19Cl2N2O5PS2/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)
InChIKey
PBUUPFTVAPUWDE-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Mafosfamide Sodium Salt
CAS: 84211-05-2
CID: 104746
Formula: C9H19Cl2N2O5PS2
MW: 401.3
Interactive 3D Structure
Loading 3D structure...
Computed Properties
PropertyValue
Molecular Weight401.3
XLogP30.4
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count9
Exact Mass399.9850064
Monoisotopic Mass399.9850064
Topological Polar Surface Area130 Ų
Heavy Atom Count21
Formal Charge0
Complexity456
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count2
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes