3,7-Dimethyl-1-propargylxanthine

CAS Registry Number®

14114-46-6
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CAS Name

3,7-Dimethyl-1-propargylxanthine

Molecular Formula

C10H10N4O2

Molecular Mass

218.21

Cite this Page

3,7-Dimethyl-1-propargylxanthine.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=14114-46-6 (retrieved 2024-04-27) (CAS RN: 14114-46-6).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Compound Properties

  • Melting Point (1)

    207 °C

Source(s)

Other Names and Identifiers

InChI

InChI=1S/C10H10N4O2/c1-4-5-14-9(15)7-8(11-6-12(7)2)13(3)10(14)16/h1,6H,5H2,2-3H3

InChIKey

InChIKey=IORPOFJLSIHJOG-UHFFFAOYSA-N

SMILES

O=C1C2=C(N(C)C(=O)N1CC#C)N=CN2C

Canonical SMILES

O=C1C2=C(N=CN2C)N(C(=O)N1CC#C)C

Other Names for this Substance

  • 1H-Purine-2,6-dione, 3,7-dihydro-3,7-dimethyl-1-(2-propyn-1-yl)-
  • Theobromine, 1-(2-propynyl)-
  • 1H-Purine-2,6-dione, 3,7-dihydro-3,7-dimethyl-1-(2-propynyl)-
  • 3,7-Dihydro-3,7-dimethyl-1-(2-propyn-1-yl)-1H-purine-2,6-dione
  • 3,7-Dimethyl-1-propargylxanthine

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