Dephospho-CoA

CAS Registry Number®

3633-59-8

CAS Name

Dephospho-CoA

Molecular Formula

C21H35N7O13P2S

Molecular Mass

687.55

Cite this Page

Dephospho-CoA.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=3633-59-8 (retrieved 2024-11-22) (CAS RN: 3633-59-8).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Other Names and Identifiers

InChI

InChI=1S/C21H35N7O13P2S/c1-21(2,16(32)19(33)24-4-3-12(29)23-5-6-44)8-39-43(36,37)41-42(34,35)38-7-11-14(30)15(31)20(40-11)28-10-27-13-17(22)25-9-26-18(13)28/h9-11,14-16,20,30-32,44H,3-8H2,1-2H3,(H,23,29)(H,24,33)(H,34,35)(H,36,37)(H2,22,25,26)/t11-,14-,15-,16+,20-/m1/s1

InChIKey

InChIKey=KDTSHFARGAKYJN-IBOSZNHHSA-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(NCCS)=O)=O)O)(C)C)(=O)O)(=O)O)[C@H]1O

Canonical SMILES

O=C(NCCS)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC1OC(N2C=NC=3C(=NC=NC32)N)C(O)C1O

Other Names for this Substance

  • Coenzyme A, 3′-O-dephosphono-
  • Adenosine 5′-(trihydrogen pyrophosphate), 5′→4-ester with 2,4-dihydroxy-N-[2-[(2-mercaptoethyl)carbamoyl]ethyl]-3,3-dimethylbutyramide
  • Adenosine 5′-pyrophosphate, 5′→4-ester with 2,4-dihydroxy-N-[2-[(2-mercaptoethyl)carbamoyl]ethyl]-3,3-dimethylbutyramide
  • Adenosine 5′-diphosphate, 4-ester with 2,4-dihydroxy-N-[2-(2-mercaptoethylcarbamoyl)ethyl]-3,3-dimethylbutyramide
  • 3′-O-Dephosphonocoenzyme A

View All

Deleted or Replaced CAS Registry Numbers

13006-83-2, 887905-62-6

CAS INSIGHTSTM
Targeted protein degrader structure, illustration