Mycophenolate mofetil N-oxide - EP

CAT: 0926-IM26107-01Size: 1 mgDry Ice: NoHazardous: No

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CAT#:0926-IM26107-01Size:1 mg

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CAS Number

224052-51-1

Synonyms

(4E) -6- (1,3-Dihydro-4-hydroxy-6-methoxy-7-methyl-3-oxo-5-isobenzofuranyl) -4-methyl-4-hexenoic Acid 2- (4-Oxido-4-morpholinyl) ethyl Es ter

MDL Number

MFCD18252451

Smiles

CC1=C2COC (=O) C2=C (C (=C1OC) C/C=C (\C) /CCC (=O) OCC[N+]3 (CCOCC3) [O-]) O

Molecular Formula

C23H31NO8

Molecular Weight

449.49 g/mol

Controlled

Chemical Information

Mycophenolate mofetil N-oxide

CAS Number	224052-51-1
PubChem CID	29984917
IUPAC Name	2-(4-oxidomorpholin-4-ium-4-yl)ethyl (E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate
Molecular Formula	C23H31NO8
Molecular Weight	449.5
XLogP	2.6
Topological Polar Surface Area	109
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	10
Heavy Atom Count	32
Formal Charge	0
Complexity	689

SMILES

CC1=C2COC(=O)C2=C(C(=C1OC)C/C=C(\C)/CCC(=O)OCC[N+]3(CCOCC3)[O-])O

InChI

InChI=1S/C23H31NO8/c1-15(5-7-19(25)31-13-10-24(28)8-11-30-12-9-24)4-6-17-21(26)20-18(14-32-23(20)27)16(2)22(17)29-3/h4,26H,5-14H2,1-3H3/b15-4+

InChIKey

MNDAMCFHWPXNAW-SYZQJQIISA-N

Chemical Structure

2D Structure

CAS: 224052-51-1

CID: 29984917

Formula: C23H31NO8

MW: 449.5

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	449.5
XLogP3	2.6
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	10
Exact Mass	449.20496695
Monoisotopic Mass	449.20496695
Topological Polar Surface Area	109 Å²
Heavy Atom Count	32
Formal Charge	0
Complexity	689
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
IM183780-01	Mycophenolate mofetil EP Impurity C
BTB19864-01	Mycophenolate mofetil
FM26106-01	Mycophenolate mofetil
IM183777-01	Mycophenolate mofetil EP impurity B oxalate
ID21294-01	O-Desmethyl mycophenolate mofetil
BM164622	Mycophenolate mofetil - Bio-X TM
AM45694-01	Mycophenolate sodium
DD12118-01	N, N-Dimethyldodecylamine N-oxide
FD36367-01	N, N-Dimethyldecylamine-N-oxide
PCA54424-01	Moclobemide N-oxide

Catalog	Name
282977-01	Mycophenolate mofetil N-oxide (EP impurity G)
T6293-01	Mycophenolate Mofetil