Cangrelor

CAS Registry Number®

163706-06-7
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CAS Name

Cangrelor

Molecular Formula

C17H25Cl2F3N5O12P3S2

Molecular Mass

776.36

Cite this Page

Cangrelor.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=163706-06-7 (retrieved 2024-02-26) (CAS RN: 163706-06-7).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Other Names and Identifiers

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

InChIKey

InChIKey=PAEBIVWUMLRPSK-IDTAVKCVSA-N

SMILES

N(CCSC)C1=C2C(N(C=N2)[C@@H]3O[C@H](COP(OP(C(P(=O)(O)O)(Cl)Cl)(=O)O)(=O)O)[C@@H](O)[C@H]3O)=NC(SCCC(F)(F)F)=N1

Canonical SMILES

O=P(O)(OCC1OC(N2C=NC=3C(=NC(=NC32)SCCC(F)(F)F)NCCSC)C(O)C1O)OP(=O)(O)C(Cl)(Cl)P(=O)(O)O

Other Names for this Substance

  • 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
  • Cangrelor
  • Kengreal

Deleted or Replaced CAS Registry Numbers

224433-44-7

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