Mycophenolic Acid D3

CAT: 1299-RM-M031627-01Size: 10 mgDry Ice: NoHazardous: No

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CAT#:1299-RM-M031627-01Size:10 mg

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CAS Number

1185242-90-3

Synonyms

Mycophenolic acid d3

Molecular Formula

C17H17D3O6

Molecular Weight

323.35

Target Alternative Name

Mycophenolate; Mycophenolic Acid

Product Name Synonym

Mycophenolic acid d3

Chemical Information

Mycophenolic Acid-d3

CAS Number	1185242-90-3
PubChem CID	45039976
IUPAC Name	(E)-6-[4-hydroxy-7-methyl-3-oxo-6-(trideuteriomethoxy)-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid
Molecular Formula	C17H20O6
Molecular Weight	323.35
XLogP	3.2
Topological Polar Surface Area	93.1
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	6
Heavy Atom Count	23
Formal Charge	0
Complexity	485

SMILES

[2H]C([2H])([2H])OC1=C(C(=C2C(=C1C)COC2=O)O)C/C=C(\C)/CCC(=O)O

InChI

InChI=1S/C17H20O6/c1-9(5-7-13(18)19)4-6-11-15(20)14-12(8-23-17(14)21)10(2)16(11)22-3/h4,20H,5-8H2,1-3H3,(H,18,19)/b9-4+/i3D3

InChIKey

HPNSFSBZBAHARI-HZIIEIAOSA-N

Chemical Structure

2D Structure

CAS: 1185242-90-3

CID: 45039976

Formula: C17H20O6

MW: 323.35

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	323.35
XLogP3	3.2
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	6
Exact Mass	323.14481859
Monoisotopic Mass	323.14481859
Topological Polar Surface Area	93.1 Å²
Heavy Atom Count	23
Formal Charge	0
Complexity	485
Isotope Atom Count	3
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
318293	Mycophenolic acid