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Molecule
1,3-Dimethyluric Acid
CAS: 944-73-0 · C7H8N4O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 944-73-0
- Molecular Formula
- C7H8N4O3
- Molecular Mass
- 196.17 g/mol
Identifiers
CAS Registry Number
944-73-0
SMILES
Cn1c(=O)c2nc(O)[nH]c2n(C)c1=O
InChI Key
OTSBKHHWSQYEHK-UHFFFAOYSA-N
InChI
InChI=1S/C7H8N4O3/c1-10-4-3(8-6(13)9-4)5(12)11(2)7(10)14/h1-2H3,(H2,8,9,13)
Names and Synonyms
- 1,3-Dimethyluric Acid Synonym
- 1H-Purine-2,6,8(3H)-trione, 7,9-dihydro-1,3-dimethyl- Synonym
- Uric acid, 1,3-dimethyl- Synonym
- 7,9-Dihydro-1,3-dimethyl-1H-purine-2,6,8(3H)-trione Synonym
- 1,3-Dimethyluric acid Synonym
- Oxytheophylline Synonym
- Ba 2751 Synonym
- NSC 95854 Synonym
- 1,3-Dimethyl-7,9-dihydropurine-2,6,8-trione Synonym
- 1,3-Dimethyl-7,9-dihydro-3H-purine-2,6,8-trione Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 196.17 g/mol | CAS Common Chemistry |
| 196.166 g/mol | RDKit | |
| Canonical SMILES | O=C1NC=2C(=O)N(C(=O)N(C2N1)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H8N4O3/c1-10-4-3(8-6(13)9-4)5(12)11(2)7(10)14/h1-2H3,(H2,8,9,13) | CAS Common Chemistry |
| InChI Key | InChIKey=OTSBKHHWSQYEHK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 318-318.5 °C | CAS Common Chemistry |
| Name | 1,3-Dimethyluric acid | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| 4 | RDKit | |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 92.91 Ų | RDKit |
| LogP | -1.3341000000000003 | RDKit |
| -1.3341 | RDKit | |
| Molar Refractivity | 48.24050000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2857 | RDKit |
| 0.29 | chempirical lib | |
| Exact Mass | 196.059640116 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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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 = 196.17 g/mol. Edit any field — others recompute live.
