1H-Purine-2,6-dione, 3,9-dihydro-1,3-dimethyl-, hydrate (1:1)

CAS Registry Number®

5967-84-0
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CAS Name

1H-Purine-2,6-dione, 3,9-dihydro-1,3-dimethyl-, hydrate (1:1)

Molecular Formula

C7H8N4O2.H2O

Cite this Page

1H-Purine-2,6-dione, 3,9-dihydro-1,3-dimethyl-, hydrate (1:1).   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=5967-84-0 (retrieved 2024-06-16) (CAS RN: 5967-84-0).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Compound Properties

  • Melting Point (1)

    270-274 °C

Source(s)

  • (1) Drugs - Synonyms and Properties data were obtained from Ashgate Publishing Co. (US)

Other Names and Identifiers

InChI

InChI=1S/C7H8N4O2.H2O/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13;/h3H,1-2H3,(H,8,9);1H2

InChIKey

InChIKey=INQSMEFCAIHTJG-UHFFFAOYSA-N

SMILES

O=C1C2=C(N(C)C(=O)N1C)N=CN2.O

Canonical SMILES

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

Other Names for this Substance

  • 1H-Purine-2,6-dione, 3,9-dihydro-1,3-dimethyl-, hydrate (1:1)
  • Theophylline, monohydrate
  • 1H-Purine-2,6-dione, 3,7-dihydro-1,3-dimethyl-, monohydrate
  • 1,3-Dimethylxanthine monohydrate
  • Theopylline monohydrate

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