Products for Research Use Only
RegisterLogin

CS-0777

CAT: 0931-T31107-01Size: 25 mgDry Ice: NoHazardous: No
Product image 1
1 / 1
CAT#:0931-T31107-01Size:25 mg
Selected
24/48H Stock Items & 2 to 6 Weeks non Stock Items.
Quick Request Actions
CAS Number
840523-39-9
Target
Others, LPL Receptor
Related Pathways
GPCR/G Protein, Others
Bioactivity
CS-0777 is a potent, selective, and orally active S1P1 agonist (sphingosine 1-phosphate receptor modulator) .
Smiles
C(C[C@@](COP(=O)(O)O)(C)N)C=1N(C)C(C(CCCC2=CC=C(C)C=C2)=O)=CC1
Molecular Formula
C21H31N2O5P
Molecular Weight
422.45
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

1-Butanone, 1-(5-((3R)-3-amino-3-methyl-4-(phosphonooxy)butyl)-1-methyl-1H-pyrrol-2-yl)-4-(4-methylphenyl)-
CAS Number840523-39-9
PubChem CID11676168
IUPAC Name[(2R)-2-amino-2-methyl-4-[1-methyl-5-[4-(4-methylphenyl)butanoyl]pyrrol-2-yl]butyl] dihydrogen phosphate
Molecular FormulaC21H31N2O5P
Molecular Weight422.5
XLogP-0.8
Topological Polar Surface Area115
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count11
Heavy Atom Count29
Formal Charge0
Complexity575
SMILES
CC1=CC=C(C=C1)CCCC(=O)C2=CC=C(N2C)CC[C@](C)(COP(=O)(O)O)N
InChI
InChI=1S/C21H31N2O5P/c1-16-7-9-17(10-8-16)5-4-6-20(24)19-12-11-18(23(19)3)13-14-21(2,22)15-28-29(25,26)27/h7-12H,4-6,13-15,22H2,1-3H3,(H2,25,26,27)/t21-/m1/s1
InChIKey
SFFJDCSCTWIGSG-OAQYLSRUSA-N
Chemical Structure
2D Structure
2D structure of 1-Butanone, 1-(5-((3R)-3-amino-3-methyl-4-(phosphonooxy)butyl)-1-methyl-1H-pyrrol-2-yl)-4-(4-methylphenyl)-
CAS: 840523-39-9
CID: 11676168
Formula: C21H31N2O5P
MW: 422.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight422.5
XLogP3-0.8
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count11
Exact Mass422.19705909
Monoisotopic Mass422.19705909
Topological Polar Surface Area115 Ų
Heavy Atom Count29
Formal Charge0
Complexity575
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Related Products

CatalogName
T39568-01PSB 0777 ammonium
T78084-01PSB 0777 ammonium hydrate
T23196-01PSB 0777 ammonium salt
T211818-01Cs-2d
T71971-01CS-0045569
T31103CS 224
T22697-01CS 2100
T27092-01CS-526
T9280-01CS-0047390
T31106CS 834

Alternative Products

CatalogName
MBS5780730CS-0777
HY-14977CS-0777-P
4334/50PSB 0777 ammonium salt
HY-136233-01PSB 0777 (ammonium)
HY-136233A-01PSB 0777 (ammonium hydrate)
GTR19231240-01PSB 0777 ammonium hydrate
CSB-CL006031HU2CS
034263CS, NT (CS, Citrate synthase, mitochondrial)
B5636-50CS 2100
RHA67252-01CS-003

Popular Products