Coenzyme A, S-(2-fluoroacetate)

CAS Registry Number®

485-13-2
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CAS Name

Coenzyme A, S-(2-fluoroacetate)

Molecular Formula

C23H37FN7O17P3S

Molecular Mass

827.56

Cite this Page

Coenzyme A, S-(2-fluoroacetate).   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=485-13-2 (retrieved 2024-09-18) (CAS RN: 485-13-2).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Other Names and Identifiers

InChI

InChI=1S/C23H37FN7O17P3S/c1-23(2,18(35)21(36)27-4-3-13(32)26-5-6-52-14(33)7-24)9-45-51(42,43)48-50(40,41)44-8-12-17(47-49(37,38)39)16(34)22(46-12)31-11-30-15-19(25)28-10-29-20(15)31/h10-12,16-18,22,34-35H,3-9H2,1-2H3,(H,26,32)(H,27,36)(H,40,41)(H,42,43)(H2,25,28,29)(H2,37,38,39)/t12-,16-,17-,18+,22-/m1/s1

InChIKey

InChIKey=MXORLDKQFQCTLP-GRFIIANRSA-N

SMILES

O[C@H]1[C@H](N2C=3C(N=C2)=C(N)N=CN3)O[C@H](COP(OP(OCC([C@H](C(NCCC(NCCSC(CF)=O)=O)=O)O)(C)C)(=O)O)(=O)O)[C@H]1OP(=O)(O)O

Canonical SMILES

O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC1OC(N2C=NC=3C(=NC=NC32)N)C(O)C1OP(=O)(O)O)CF

Other Names for this Substance

  • Coenzyme A, S-(2-fluoroacetate)
  • Coenzyme A, S-(fluoroacetate)
  • Coenzyme A, fluoroacetate
  • Fluoroacetyl-CoA

Deleted or Replaced CAS Registry Numbers

6739-72-6