3-Isobutyl-1-methylxanthine

CAS Registry Number®

28822-58-4

CAS Name

3-Isobutyl-1-methylxanthine

Molecular Formula

C10H14N4O2

Molecular Mass

222.24

Cite this Page

3-Isobutyl-1-methylxanthine.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=28822-58-4 (retrieved 2024-11-22) (CAS RN: 28822-58-4).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Compound Properties

  • Melting Point (1)

    200-201 °C

Source(s)

  • (1) PhysProp data were obtained from Syracuse Research Corporation of Syracuse, New York (US)

Other Names and Identifiers

InChI

InChI=1S/C10H14N4O2/c1-6(2)4-14-8-7(11-5-12-8)9(15)13(3)10(14)16/h5-6H,4H2,1-3H3,(H,11,12)

InChIKey

InChIKey=APIXJSLKIYYUKG-UHFFFAOYSA-N

SMILES

C(C(C)C)N1C2=C(C(=O)N(C)C1=O)NC=N2

Canonical SMILES

O=C1C=2NC=NC2N(C(=O)N1C)CC(C)C

Other Names for this Substance

  • 1H-Purine-2,6-dione, 3,9-dihydro-1-methyl-3-(2-methylpropyl)-
  • Xanthine, 3-isobutyl-1-methyl-
  • 1H-Purine-2,6-dione, 3,7-dihydro-1-methyl-3-(2-methylpropyl)-
  • 3,9-Dihydro-1-methyl-3-(2-methylpropyl)-1H-purine-2,6-dione
  • 1-Methyl-3-isobutylxanthine

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CAS INSIGHTSTM
Targeted protein degrader structure, illustration