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AR-C133913XX

CAT: 0804-HY-77734-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-77734-01Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
AR-C124910XX is a metabolite of Ticagrelor. Ticagrelor is a reversible oral P2Y12 receptor antagonist, and can be used for study of platelet aggregation[1].
CAS Number
1251765-07-7
UNSPSC
12352005
Hazard Statement
H302, H315, H319, H335
Target
Drug Metabolite
Type
Reference compound
Related Pathways
Metabolic Enzyme/Protease
Applications
Neuroscience-Neuromodulation
Field of Research
Cardiovascular Disease
Assay Protocol
https://www.medchemexpress.com/ar-c133913xx.html
Purity
99.76
Solubility
10 mM in DMSO
Smiles
O[C@H]1[C@@H](C[C@@H]([C@H]1O)OCCO)N2C3=NC(SCCC)=NC(N)=C3N=N2
Molecular Formula
C14H22N6O4S
Molecular Weight
370.43
Precautions
H302, H315, H319, H335
References & Citations
[1]Sillén H, et al. Determination of ticagrelor and two metabolites in plasma samples by liquid chromatography and mass spectrometry. J Chromatogr B Analyt Technol Biomed Life Sci. 2010;878 (25) :2299-2306.
Shipping Conditions
Room Temperature
Storage Conditions
-20°C, 3 years; 4°C, 2 years (Powder)
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

AR-C133913XX
CAS Number1251765-07-7
PubChem CID78358176
IUPAC Name(1S,2S,3R,5S)-3-(7-amino-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl)-5-(2-hydroxyethoxy)cyclopentane-1,2-diol
Molecular FormulaC14H22N6O4S
Molecular Weight370.43
XLogP-0.8
Topological Polar Surface Area178
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count10
Rotatable Bond Count7
Heavy Atom Count25
Formal Charge0
Complexity438
SMILES
CCCSC1=NC(=C2C(=N1)N(N=N2)[C@@H]3C[C@@H]([C@H]([C@H]3O)O)OCCO)N
InChI
InChI=1S/C14H22N6O4S/c1-2-5-25-14-16-12(15)9-13(17-14)20(19-18-9)7-6-8(24-4-3-21)11(23)10(7)22/h7-8,10-11,21-23H,2-6H2,1H3,(H2,15,16,17)/t7-,8+,10+,11-/m1/s1
InChIKey
YTYBSYIHUFBLKV-YKDSUIRESA-N
Chemical Structure
2D Structure
2D structure of AR-C133913XX
CAS: 1251765-07-7
CID: 78358176
Formula: C14H22N6O4S
MW: 370.43
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight370.43
XLogP3-0.8
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count10
Rotatable Bond Count7
Exact Mass370.14232438
Monoisotopic Mass370.14232438
Topological Polar Surface Area178 Ų
Heavy Atom Count25
Formal Charge0
Complexity438
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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