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Mycophenolate Mofetil

CAT: 1596-AR-M02428-02Size: 150Dry Ice: NoHazardous: No
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CAS Number
128794-94-5
Synonyms
(E) -2-morpholinoethyl6- (4-hydroxy-6-methoxy-7-methyl-3-oxo-1,3-dihydroisobenzofuran-5-yl) -4-methylhex-4-enoate; (4E) -6- (1,3-Dihydro-4-hydroxy-6-methoxy-7-methyl-3-oxo-5-isobenzofuranyl) 4-hexenoic Acid 4-methyl-2- (4-morpholinyl) ethyl Ester; Mycophenolic Acid 2- (4-Morpholinyl) ethyl Ester; RS 61443; TM-MMF; Mycophenolate Mofetil
Molecular Formula
C23H31NO7
Molecular Weight
433.5
API Name
Mycophenolic Acid

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
Loading 3D structure...
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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