Adenosine 5′-(trihydrogen diphosphate), 3′-(dihydrogen phosphate), P′-[(3R)-4-[[3-(ethylamino)-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl] ester

CAS Registry Number®

5863-40-1

CAS Name

Adenosine 5′-(trihydrogen diphosphate), 3′-(dihydrogen phosphate), P′-[(3R)-4-[[3-(ethylamino)-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl] ester

Molecular Formula

C21H36N7O16P3

Molecular Mass

735.47

Cite this Page

Adenosine 5′-(trihydrogen diphosphate), 3′-(dihydrogen phosphate), P′-[(3R)-4-[[3-(ethylamino)-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl] ester.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=5863-40-1 (retrieved 2024-11-24) (CAS RN: 5863-40-1).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Other Names and Identifiers

InChI

InChI=1S/C21H36N7O16P3/c1-4-23-12(29)5-6-24-19(32)16(31)21(2,3)8-41-47(38,39)44-46(36,37)40-7-11-15(43-45(33,34)35)14(30)20(42-11)28-10-27-13-17(22)25-9-26-18(13)28/h9-11,14-16,20,30-31H,4-8H2,1-3H3,(H,23,29)(H,24,32)(H,36,37)(H,38,39)(H2,22,25,26)(H2,33,34,35)/t11-,14-,15-,16+,20-/m1/s1

InChIKey

InChIKey=ILWZMFJBPIYQKW-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(NCC)=O)=O)O)(C)C)(=O)O)(=O)O)[C@H]1OP(=O)(O)O

Canonical SMILES

O=C(NCC)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

Other Names for this Substance

  • Adenosine 5′-(trihydrogen diphosphate), 3′-(dihydrogen phosphate), P′-[(3R)-4-[[3-(ethylamino)-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl] ester
  • Adenosine, 3′-(dihydrogen phosphate) 5′-(trihydrogen pyrophosphate), 5′→4-ester with N-[2-(ethylcarbamoyl)ethyl]-2,4-dihydroxy-3,3-dimethylbutyramide
  • Adenosine 5′-(trihydrogen diphosphate), 3′-(dihydrogen phosphate), P′-[4-[[3-(ethylamino)-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl] ester, (R)-
  • Adenosine, 3′-phosphate 5′-pyrophosphate, 5′→4-ester with N-[2-(ethylcarbamoyl)ethyl]-2,4-dihydroxy-3,3-dimethylbutyramide
  • Coenzyme A, desulfo-

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Deleted or Replaced CAS Registry Numbers

5711-20-6, 10417-97-7, 21284-28-6

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