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Mycophenolate Mofetil

CAT: 0127-BUP17038-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP17038-02Size:50 mg
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CAS Number
128794-94-5
Synonyms
TM-MMF, RS 61443
Purity
=98%
Smiles
COC1=C(C)C2=C(C(=O)OC2)C(O)=C1C\C=C(/C)CCC(=O)OCCN1CCOCC1

Chemical Information

Mycophenolate Mofetil

Mycophenolate mofetil is a carboxylic ester resulting from the formal condensation between the carboxylic acid group of mycophenolic acid and the hydroxy group of 2-(morpholin-4-yl)ethanol. In the liver, it is metabolised to mycophenolic acid, an immunosuppressant for which it is a prodrug. It is widely used to prevent tissue rejection following organ transplants as well as for the treatment of certain autoimmune diseases. It has a role as an anticoronaviral agent, an immunosuppressive agent, a prodrug and an EC 1.1.1.205 (IMP dehydrogenase) inhibitor. It is an ether, a carboxylic ester, a member of phenols, a gamma-lactone and a tertiary amino compound. It is functionally related to a mycophenolic acid and a 2-(morpholin-4-yl)ethanol.

CAS Number128794-94-5
PubChem CID5281078
IUPAC Name2-morpholin-4-ylethyl (E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate
Molecular FormulaC23H31NO7
Molecular Weight433.5
XLogP3.2
Topological Polar Surface Area94.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count8
Rotatable Bond Count10
Heavy Atom Count31
Formal Charge0
Complexity646
SMILES
CC1=C2COC(=O)C2=C(C(=C1OC)C/C=C(\C)/CCC(=O)OCCN3CCOCC3)O
InChI
InChI=1S/C23H31NO7/c1-15(5-7-19(25)30-13-10-24-8-11-29-12-9-24)4-6-17-21(26)20-18(14-31-23(20)27)16(2)22(17)28-3/h4,26H,5-14H2,1-3H3/b15-4+
InChIKey
RTGDFNSFWBGLEC-SYZQJQIISA-N
Chemical Structure
2D Structure
2D structure of Mycophenolate Mofetil
CAS: 128794-94-5
CID: 5281078
Formula: C23H31NO7
MW: 433.5
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight433.5
XLogP33.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count8
Rotatable Bond Count10
Exact Mass433.21005233
Monoisotopic Mass433.21005233
Topological Polar Surface Area94.5 Ų
Heavy Atom Count31
Formal Charge0
Complexity646
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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