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Molecule
1H-Purine-2,6-Dione, 3,9-Dihydro-1,3-Dimethyl-, Hydrate (1:1)
CAS: 5967-84-0 · C7H10N4O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 5967-84-0
- Molecular Formula
- C7H10N4O3
- Molecular Mass
- 198.18 g/mol
Identifiers
CAS Registry Number
5967-84-0
SMILES
Cn1c(=O)c2nc[nH]c2n(C)c1=O.O
InChI Key
INQSMEFCAIHTJG-UHFFFAOYSA-N
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
Names and Synonyms
- 1H-Purine-2,6-Dione, 3,9-Dihydro-1,3-Dimethyl-, Hydrate (1:1) Synonym
- 1H-Purine-2,6-dione, 3,9-dihydro-1,3-dimethyl-, hydrate (1:1) Synonym
- Theophylline, monohydrate Synonym
- 1H-Purine-2,6-dione, 3,7-dihydro-1,3-dimethyl-, monohydrate Synonym
- 1,3-Dimethylxanthine monohydrate Synonym
- Theopylline monohydrate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 198.18 g/mol | CAS Common Chemistry |
| 198.18199999999996 g/mol | RDKit | |
| 198.182 g/mol | RDKit | |
| Canonical SMILES | O=C1C=2NC=NC2N(C(=O)N1C)C.O | CAS Common Chemistry |
| 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 | CAS Common Chemistry |
| InChI Key | InChIKey=INQSMEFCAIHTJG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 270-274 °C | CAS Common Chemistry |
| Name | 1H-Purine-2,6-dione, 3,9-dihydro-1,3-dimethyl-, hydrate (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| 3 | RDKit | |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 104.18 Ų | RDKit |
| LogP | -1.8643999999999998 | RDKit |
| -1.8644 | RDKit | |
| Molar Refractivity | 50.18950000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2857 | RDKit |
| 0.29 | chempirical lib | |
| Exact Mass | 198.07529018 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 198.18 g/mol. Edit any field — others recompute live.
