Back to Search
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 Weight:
152.113 g/mol
Names and Synonyms:
Xanthine
1H-Purine-2,6-dione, 3,7-dihydro-
2-Hydroxy-6,9-dihydro-1H-purin-6-one
3,7-Dihydropurine-2,6-dione
2-Hydroxy-6,7-dihydro-1H-purin-6-one
2,3,6,9-Tetrahydro-1H-purine-2,6-dione
1H-Purine-2,6(3H,7H)-dione
1H,3H,9H-Xanthine
NSC 14664
3,9-Dihydropurine-2,6-dione
1H,3H,7H-Xanthine
Xan
Xanthin
2,6-Dioxo-1,2,3,6-tetrahydropurine
1H-Purine-2,6-diol
Pseudoxanthine
9H-Purine-2,6(1H,3H)-dione
Xanthic oxide
Purine-2,6(1H,3H)-dione
Isoxanthine
2,6-Dioxopurine
3,9-Dihydro-1H-purine-2,6-dione
Xanthine
1H-Purine-2,6-dione, 3,9-dihydro-
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)
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
| Category | Property | Value | Source |
|---|---|---|---|
| Physical Properties | molecular_mass | 152.11 g/mol | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Xanthine | Legacy Database | |
| cas-canonical-smile | O=C1NC(=O)C=2NC=NC2N1 | Legacy Database | |
| cas-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) | Legacy Database | |
| cas-inchi-key | InChIKey=LRFVTYWOQMYALW-UHFFFAOYSA-N | Legacy Database | |
| cas-melting-point | 345 °C (decomp) | Legacy Database | |
| cas-name | Xanthine | Legacy Database | |
| wikipedia-name | Xanthine | Legacy Database | |
| LogP | -0.23590000000000017 | RDKit | |
| Molecular | Molecular Weight | 152.113 g/mol | RDKit |
| Exact | Exact Molecular Weight | 152.033425368 g/mol | RDKit |
| Heavy | Heavy Atom Count | 11 count | RDKit |
| Hydrogen | Hydrogen Bond Acceptors | 5 count | RDKit |
| Hydrogen Bond Donors | 3 count | RDKit | |
| Rotatable | Rotatable Bonds | 0 count | RDKit |
| Aromatic | Aromatic Ring Count | 2 count | RDKit |
| Topological | Topological Polar Surface Area | 94.92 Ų | RDKit |
| Molar | Molar Refractivity | 35.0133 | RDKit |
