chempirical

Cangrelor

C17H25Cl2F3N5O12P3S2CAS 163706-06-7776.35 g/mol

Open in Covalent MOL file
SHNNSFFFNNNOOPOHOOPOHOClClPOHOOHOHHO
AlcoholAlkyl halideEtherPhosphatePhosphonateSecondary amineSulfide

Properties

Molecular formula
C17H25Cl2F3N5O12P3S2
Molar mass
776.35 g/mol
Exact mass
774.9483 Da
logP
2.85Crippen 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. Search the SDS library

Identifiers

CAS number
163706-06-7
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
InChIKey
PAEBIVWUMLRPSK-IDTAVKCVSA-N
InChI
InChI=1S/C17H25Cl2F3N5O12P3S2/c1-43-5-3-23-12-9-13(26-15(25-12)44-4-2-16(20,21)22)27(7-24-9)14-11(29)10(28)8(38-14)6-37-42(35,36)39-41(33,34)17(18,19)40(30,31)32/h7-8,10-11,14,28-29H,2-6H2,1H3,(H,33,34)(H,35,36)(H,23,25,26)(H2,30,31,32)/t8-,10-,11-,14-/m1/s1

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

6 names
  • 5′-Adenylic acid, N-[2-(methylthio)ethyl]-2-[(3,3,3-trifluoropropyl)thio]-, anhydride with P,P′-(dichloromethylene)bis[phosphonic acid] (1:1)
  • 5′-Adenylic acid, N-[2-(methylthio)ethyl]-2-[(3,3,3-trifluoropropyl)thio]-, monoanhydride with (dichloromethylene)bis[phosphonic acid]
  • AR-C 69931
  • Kengreal
  • Kengrexal
  • ZINC 85537017

Work with Cangrelor

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.

Cangrelor tetrasodium163706-36-3Salt

Similar compounds

(2R,3S,4R,5R)-2-(Hydroxymethyl)-5-(6-(2-methylsulfanylethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl)tetrahydrofuran-3,4-diol163706-58-964 % similar Adenosine diphosphate58-64-040 % similar Inosine 5′-diphosphate disodium salt54735-61-440 % similar 5′-ATP56-65-540 % similar Guanosine diphosphate146-91-838 % similar Fludarabine phosphate75607-67-937 % similar Adenosine 5'-monophosphate sodium salt13474-03-835 % similar 5′-Xanthylic acid, sodium salt (1:2)25899-70-135 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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