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Xanthine
CAS: 69-89-6 | C5H4N4O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
69-89-6
Molecular Formula:
C5H4N4O2
Molecular Mass:
152.11 g/mol
Names and Synonyms:
Xanthine
1H-Purine-2,6-dione, 3,9-dihydro-
1H-Purine-2,6-dione, 3,7-dihydro-
Xanthine
3,9-Dihydro-1H-purine-2,6-dione
2,6-Dioxopurine
Isoxanthine
Purine-2,6(1H,3H)-dione
Xanthic oxide
9H-Purine-2,6(1H,3H)-dione
Pseudoxanthine
1H-Purine-2,6-diol
2,6-Dioxo-1,2,3,6-tetrahydropurine
Xanthin
Xan
1H,3H,7H-Xanthine
3,9-Dihydropurine-2,6-dione
NSC 14664
1H,3H,9H-Xanthine
1H-Purine-2,6(3H,7H)-dione
2,3,6,9-Tetrahydro-1H-purine-2,6-dione
2-Hydroxy-6,7-dihydro-1H-purin-6-one
3,7-Dihydropurine-2,6-dione
2-Hydroxy-6,9-dihydro-1H-purin-6-one
Identifiers:
SMILES:
Oc1nc(O)c2nc[nH]c2n1
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)
Key Properties
Melting Point
345 °C (decomp)
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 152.11 g/mol | CAS Common Chemistry |
| 152.113 g/mol | RDKit | |
| 152.033425368 g/mol | RDKit | |
| 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 |
| LogP | -0.23590000000000017 | RDKit |
| Molar Refractivity | 35.0133 | RDKit |
