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.H2OCite 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 ) (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
