Cangrelor tetrasodium

C17H21Cl2F3N5Na4O12P3S2CAS 163706-36-3864.27 g/mol

Open in Covalent MOL file
SHNNSFFFNNNOOPO−OOPO−OClClPO−O−OOHHONa+Na+Na+Na+
AlcoholAlkyl halideEtherPhosphatePhosphonateSecondary amineSulfide

Properties

Molecular formula
C17H21Cl2F3N5Na4O12P3S2
Molar mass
864.27 g/mol
Exact mass
862.8761 Da
logP
1.33Crippen estimate
Polar surface area
255.9 Ų
H-bond donors / acceptors
7 / 14
Rotatable bonds
15
Stereocentres
R, R, S, Rin SMILES atom order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless.

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Identifiers

CAS number
163706-36-3
SMILES
CSCCNc1nc(SCCC(F)(F)F)nc2c1ncn2[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)C(Cl)(Cl)P([O-])([O-])=O)[C@@H](O)[C@H]1O.[Na+].[Na+].[Na+].[Na+]
InChI

The InChI we hold for this record describes the parent acid and the metal separately rather than the salt above, so it is not shown here.

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Names and synonyms

3 names
  • 5′-Adenylic acid, N-[2-(methylthio)ethyl]-2-[(3,3,3-trifluoropropyl)thio]-, anhydride with P,P′-(dichloromethylene)bis[phosphonic acid], sodium salt (1:1:4)
  • 5′-Adenylic acid, N-[2-(methylthio)ethyl]-2-[(3,3,3-trifluoropropyl)thio]-, monoanhydride with (dichloromethylene)bis[phosphonic acid], tetrasodium salt
  • AR-C 69931MX

Work with Cangrelor tetrasodium

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

Cangrelor163706-06-7Free acid

Similar compounds

(2R,3S,4R,5R)-2-(Hydroxymethyl)-5-(6-(2-methylsulfanylethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl)tetrahydrofuran-3,4-diol163706-58-962 % similar Trisodium adenosine 5′-diphosphate2092-65-142 % similar Sodium adenosine 5′-diphosphate20398-34-942 % similar Adenosine-5′-diphosphate disodium salt16178-48-641 % similar ATP disodium987-65-541 % similar Inosine-5'-triphosphate trisodium salt35908-31-740 % similar Guanosine 5′-diphosphate disodium salt7415-69-239 % similar 5′-Xanthylic acid, sodium salt (1:2)25899-70-139 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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