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PNU-248686A 10mg

CAT: 0628-A20783-10Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0628-A20783-10Size:10 mg
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CAS Number
341498-89-3

Chemical Information

Pnu-248686A

a matrix metalloproteinase inhibitor; structure in first source

CAS Number341498-89-3
PubChem CID23693653
IUPAC Namesodium (2R)-2-[[4-(4-chlorophenyl)phenyl]sulfonylmethyl]-2-hydroxy-3-phenylsulfanylpropanoate
Molecular FormulaC22H18ClNaO5S2
Molecular Weight485.0
Topological Polar Surface Area128
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count8
Heavy Atom Count31
Formal Charge0
Complexity664
SMILES
C1=CC=C(C=C1)SC[C@@](CS(=O)(=O)C2=CC=C(C=C2)C3=CC=C(C=C3)Cl)(C(=O)[O-])O.[Na+]
InChI
InChI=1S/C22H19ClO5S2.Na/c23-18-10-6-16(7-11-18)17-8-12-20(13-9-17)30(27,28)15-22(26,21(24)25)14-29-19-4-2-1-3-5-19;/h1-13,26H,14-15H2,(H,24,25);/q;+1/p-1/t22-;/m1./s1
InChIKey
LVIOQQOMTNEVKG-VZYDHVRKSA-M
Chemical Structure
2D Structure
2D structure of Pnu-248686A
CAS: 341498-89-3
CID: 23693653
Formula: C22H18ClNaO5S2
MW: 485.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight485.0
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count8
Exact Mass484.0181880
Monoisotopic Mass484.0181880
Topological Polar Surface Area128 Ų
Heavy Atom Count31
Formal Charge0
Complexity664
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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