CoA disulfide

CAS Registry Number®

31664-36-5

CAS Name

CoA disulfide

Molecular Formula

C42H70N14O32P6S2

Molecular Mass

1533.05

Cite this Page

CoA disulfide.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=31664-36-5 (retrieved 2024-11-22) (CAS RN: 31664-36-5).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Other Names and Identifiers

InChI

InChI=1S/C42H70N14O32P6S2/c1-41(2,15-81-93(75,76)87-91(71,72)79-13-21-29(85-89(65,66)67)27(59)39(83-21)55-19-53-25-33(43)49-17-51-35(25)55)31(61)37(63)47-7-5-23(57)45-9-11-95-96-12-10-46-24(58)6-8-48-38(64)32(62)42(3,4)16-82-94(77,78)88-92(73,74)80-14-22-30(86-90(68,69)70)28(60)40(84-22)56-20-54-26-34(44)50-18-52-36(26)56/h17-22,27-32,39-40,59-62H,5-16H2,1-4H3,(H,45,57)(H,46,58)(H,47,63)(H,48,64)(H,71,72)(H,73,74)(H,75,76)(H,77,78)(H2,43,49,51)(H2,44,50,52)(H2,65,66,67)(H2,68,69,70)/t21-,22-,27-,28-,29-,30-,31+,32+,39-,40-/m1/s1

InChIKey

InChIKey=YAISMNQCMHVVLO-ODFVJXNFSA-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(NCCSSCCNC(CCNC([C@@H](C(COP(OP(OC[C@@H]4[C@@H](OP(=O)(O)O)[C@@H](O)[C@@H](O4)N5C=6C(N=C5)=C(N)N=CN6)(=O)O)(=O)O)(C)C)O)=O)=O)=O)=O)O)(C)C)(=O)O)(=O)O)[C@H]1OP(=O)(O)O

Canonical SMILES

O=C(NCCSSCCNC(=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)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC4OC(N5C=NC=6C(=NC=NC65)N)C(O)C4OP(=O)(O)O

Other Names for this Substance

  • Coenzyme A disulfide
  • Adenosine, 3′-(dihydrogen phosphate) 5′-(trihydrogen pyrophosphate), 5′→4:5′′′→4′-diester with N,N′-[dithiobis(ethyleneiminocarbonylethylene)]bis[2,4-dihydroxy-3,3-dimethylbutyramide]
  • Adenosine, 3′-phosphate 5′-pyrophosphate, 5′,5′′′-diester with N,N′-[dithiobis(ethyleneiminocarbonylethylene)]bis[2,4-dihydroxy-3,3-dimethylbutyramide]
  • Butyramide, N,N′-[dithiobis(ethyleneiminocarbonylethylene)]bis[2,4-dihydroxy-3,3-dimethyl-, 5′,5′′′→4,4′-diester with adenosine 3′-(dihydrogen phosphate) 5′-(trihydrogen pyrophosphate)
  • Oxidized coenzyme A

View All

Deleted or Replaced CAS Registry Numbers

24853-56-3, 24853-58-5

CAS INSIGHTSTM
Targeted protein degrader structure, illustration