3,7-Dihydro-1,3-dimethyl-7-(5-oxohexyl)-1H-purine-2,6-dione

CAS Registry Number®

10226-54-7

CAS Name

3,7-Dihydro-1,3-dimethyl-7-(5-oxohexyl)-1H-purine-2,6-dione

Molecular Formula

C13H18N4O3

Molecular Mass

278.31

Cite this Page

3,7-Dihydro-1,3-dimethyl-7-(5-oxohexyl)-1H-purine-2,6-dione.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=10226-54-7 (retrieved 2024-11-21) (CAS RN: 10226-54-7).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Compound Properties

  • Melting Point (1)

    75-76 °C

Source(s)

Other Names and Identifiers

InChI

InChI=1S/C13H18N4O3/c1-9(18)6-4-5-7-17-8-14-11-10(17)12(19)16(3)13(20)15(11)2/h8H,4-7H2,1-3H3

InChIKey

InChIKey=XBEDAMVJWVPVDS-UHFFFAOYSA-N

SMILES

C(CCCC(C)=O)N1C2=C(N(C)C(=O)N(C)C2=O)N=C1

Canonical SMILES

O=C1C2=C(N=CN2CCCCC(=O)C)N(C(=O)N1C)C

Other Names for this Substance

  • 1H-Purine-2,6-dione, 3,7-dihydro-1,3-dimethyl-7-(5-oxohexyl)-
  • Theophylline, 7-(5-oxohexyl)-
  • 3,7-Dihydro-1,3-dimethyl-7-(5-oxohexyl)-1H-purine-2,6-dione
  • 7-(5-Oxohexyl)-1,3-dimethylxanthine
  • 1,3-Dimethyl-7-(5-oxohexyl)xanthine

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CAS INSIGHTSTM
Targeted protein degrader structure, illustration