3-Methylxanthine

CAS Registry Number®

1076-22-8
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CAS Name

3-Methylxanthine

Molecular Formula

C6H6N4O2

Molecular Mass

166.14

Cite this Page

3-Methylxanthine.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=1076-22-8 (retrieved 2024-03-02) (CAS RN: 1076-22-8).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Compound Properties

  • Melting Point (1)

    >300 °C

Source(s)

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

Other Names and Identifiers

InChI

InChI=1S/C6H6N4O2/c1-10-4-3(7-2-8-4)5(11)9-6(10)12/h2H,1H3,(H,7,8)(H,9,11,12)

InChIKey

InChIKey=GMSNIKWWOQHZGF-UHFFFAOYSA-N

SMILES

CN1C2=C(C(=O)NC1=O)NC=N2

Canonical SMILES

O=C1NC(=O)N(C=2N=CNC12)C

Other Names for this Substance

  • 1H-Purine-2,6-dione, 3,9-dihydro-3-methyl-
  • Xanthine, 3-methyl-
  • 1H-Purine-2,6-dione, 3,7-dihydro-3-methyl-
  • 3,9-Dihydro-3-methyl-1H-purine-2,6-dione
  • 3-Methylxanthine

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