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Molecule
Xanthine
CAS: 69-89-6 · C5H4N4O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 69-89-6
- Molecular Formula
- C5H4N4O2
- Molecular Mass
- 152.11 g/mol
Identifiers
CAS Registry Number
69-89-6
SMILES
Oc1nc(O)c2nc[nH]c2n1
InChI Key
LRFVTYWOQMYALW-UHFFFAOYSA-N
InChI
InChI=1S/C5H4N4O2/c10-4-2-3(7-1-6-2)8-5(11)9-4/h1H,(H3,6,7,8,9,10,11)
Names and Synonyms
- Xanthine Common Name
- 1H-Purine-2,6-dione, 3,9-dihydro- Synonym
- 1H-Purine-2,6-dione, 3,7-dihydro- Synonym
- Xanthine Synonym
- 3,9-Dihydro-1H-purine-2,6-dione Synonym
- 2,6-Dioxopurine Synonym
- Isoxanthine Synonym
- Purine-2,6(1H,3H)-dione Synonym
- Xanthic oxide Synonym
- 9H-Purine-2,6(1H,3H)-dione Synonym
- Pseudoxanthine Synonym
- 1H-Purine-2,6-diol Synonym
- 2,6-Dioxo-1,2,3,6-tetrahydropurine Synonym
- Xanthin Synonym
- Xan Synonym
- 1H,3H,7H-Xanthine Synonym
- 3,9-Dihydropurine-2,6-dione Synonym
- NSC 14664 Synonym
- 1H,3H,9H-Xanthine Synonym
- 1H-Purine-2,6(3H,7H)-dione Synonym
- 2,3,6,9-Tetrahydro-1H-purine-2,6-dione Synonym
- 2-Hydroxy-6,7-dihydro-1H-purin-6-one Synonym
- 3,7-Dihydropurine-2,6-dione Synonym
- 2-Hydroxy-6,9-dihydro-1H-purin-6-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 152.11 g/mol | CAS Common Chemistry |
| 152.113 g/mol | RDKit | |
| 153.121 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Xanthine | CAS Common Chemistry |
| Canonical SMILES | O=C1NC(=O)C=2NC=NC2N1 | CAS Common Chemistry |
| InChI | InChI=1S/C5H4N4O2/c10-4-2-3(7-1-6-2)8-5(11)9-4/h1H,(H3,6,7,8,9,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=LRFVTYWOQMYALW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 345 °C (decomp) | CAS Common Chemistry |
| Name | Xanthine | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 94.92 Ų | RDKit |
| 89.21 Ų | chempirical lib | |
| LogP | -0.23590000000000017 | RDKit |
| -0.2359 | RDKit | |
| Molar Refractivity | 35.0133 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 152.033425368 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
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40
20
0 ppm
| 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.
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MW = 152.11 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H4N4O2.
