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SPM-242 racemate

CAT: 0013-GTR19199616-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19199616-01Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
SPM-242 racemate is a selective S1P3 receptor antagonist. This compound is a valuable research tool for investigating the role of S1P3 in physiological and pathological processes, applicable in both in vitro binding assays and in vivo model studies.
CAS Number
749263-43-2
Field of Research
Metabolism Research
Smiles
S (C1=CC (Cl) =C (CCC (COP (=O) (O) O) (CO) N) C=C1) C2=CC (O) =CC=C2
Molecular Formula
C17H21ClNO6PS
Molecular Weight
433.84
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

SPM-242 racemate
CAS Number749263-43-2
PubChem CID59837338
IUPAC Name[2-amino-4-[2-chloro-4-(3-hydroxyphenyl)sulfanylphenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate
Molecular FormulaC17H21ClNO6PS
Molecular Weight433.8
XLogP-0.9
Topological Polar Surface Area159
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count8
Rotatable Bond Count9
Heavy Atom Count27
Formal Charge0
Complexity512
SMILES
C1=CC(=CC(=C1)SC2=CC(=C(C=C2)CCC(CO)(COP(=O)(O)O)N)Cl)O
InChI
InChI=1S/C17H21ClNO6PS/c18-16-9-15(27-14-3-1-2-13(21)8-14)5-4-12(16)6-7-17(19,10-20)11-25-26(22,23)24/h1-5,8-9,20-21H,6-7,10-11,19H2,(H2,22,23,24)
InChIKey
YKFYJMGZQBDOPG-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of SPM-242 racemate
CAS: 749263-43-2
CID: 59837338
Formula: C17H21ClNO6PS
MW: 433.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight433.8
XLogP3-0.9
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count8
Rotatable Bond Count9
Exact Mass433.0515733
Monoisotopic Mass433.0515733
Topological Polar Surface Area159 Ų
Heavy Atom Count27
Formal Charge0
Complexity512
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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