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KRN7000 analog 8

CAT: 0804-HY-171004-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-171004-01Size:5 mg
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Description
KRN7000 analog 8 (compound 8), KRN7000 analogue, shows a good stimulatory effect on IL-2 production, induced less IFN-γ but more IL-4 production compared with KRN7000[1].
CAS Number
2300074-31-9
UNSPSC
12352005
Target
Drug Derivative
Related Pathways
Others
Field of Research
Cancer; Inflammation/Immunology
Smiles
OC[C@H]([C@@H]([C@@H]([C@H]1O)O)O)O[C@H]1OC[C@H](N2C=C(N=N2)CCCCCCCCCCCCCCCCCCCCCCCC)[C@H](O)[C@H](O)CCCCCCCCCCCCCC
Molecular Formula
C50H97N3O8
Molecular Weight
868.32
References & Citations
[1]Taeho Lee, et al. Synthesis and Evaluation of 1,2,3-Triazole Containing Analogues of the Immunostimulant alpha-GalCer. J Med Chem. 2007 Feb 8;50 (3) :585-9.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

Tipiracilhydrochloride-trifluridine(1:2)
CAS Number2300074-31-9
PubChem CID10373441
IUPAC Name5-chloro-6-[(2-iminopyrrolidin-1-yl)methyl]-1H-pyrimidine-2,4-dione;bis(1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(trifluoromethyl)pyrimidine-2,4-dione);hydrochloride
Molecular FormulaC29H34Cl2F6N8O12
Molecular Weight871.5
Topological Polar Surface Area283
Hydrogen Bond Donor Count10
Hydrogen Bond Acceptor Count19
Rotatable Bond Count6
Heavy Atom Count57
Formal Charge0
Complexity869
SMILES
C1CC(=N)N(C1)CC2=C(C(=O)NC(=O)N2)Cl.C1[C@@H]([C@H](O[C@H]1N2C=C(C(=O)NC2=O)C(F)(F)F)CO)O.C1[C@@H]([C@H](O[C@H]1N2C=C(C(=O)NC2=O)C(F)(F)F)CO)O.Cl
InChI
InChI=1S/2C10H11F3N2O5.C9H11ClN4O2.ClH/c2*11-10(12,13)4-2-15(9(19)14-8(4)18)7-1-5(17)6(3-16)20-7;10-7-5(12-9(16)13-8(7)15)4-14-3-1-2-6(14)11;/h2*2,5-7,16-17H,1,3H2,(H,14,18,19);11H,1-4H2,(H2,12,13,15,16);1H/t2*5-,6+,7+;;/m00../s1
InChIKey
KTHXRTQHERFOMN-GIZOTSQLSA-N
Chemical Structure
2D Structure
2D structure of Tipiracilhydrochloride-trifluridine(1:2)
CAS: 2300074-31-9
CID: 10373441
Formula: C29H34Cl2F6N8O12
MW: 871.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight871.5
Hydrogen Bond Donor Count10
Hydrogen Bond Acceptor Count19
Rotatable Bond Count6
Exact Mass870.1577429
Monoisotopic Mass870.1577429
Topological Polar Surface Area283 Ų
Heavy Atom Count57
Formal Charge0
Complexity869
Isotope Atom Count0
Defined Atom Stereocenter Count6
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count4
Compound Is CanonicalizedYes

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