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Hypoxanthine
CAS: 68-94-0 | C5H4N4O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
68-94-0
Molecular Formula:
C5H4N4O
Molecular Weight:
136.114 g/mol
Names and Synonyms:
Hypoxanthine
1,9-Dihydro-purin-6-one
1H-Purin-6(9H)-one
1H,9H-Hypoxanthine
NSC 14665
NSC 129419
1H,7H-Hypoxanthine
Hypoxanthine enol
3H-Purin-6-ol
Purin-6-ol
9H-Purin-6-ol
6-Hydroxy-1H-purine
6-Oxopurine
6-Hydroxypurine
Purin-6(1H)-one
Sarkine
Sarkin
Sarcine
9H-Purin-6(1H)-one
Purin-6(3H)-one
1,9-Dihydro-6H-purin-6-one
6H-Purin-6-one, 1,7-dihydro-
Hypoxanthine
6H-Purin-6-one, 1,9-dihydro-
Identifiers:
SMILES:
Oc1ncnc2[nH]cnc12
InChI:
InChI=1S/C5H4N4O/c10-5-3-4(7-1-6-3)8-2-9-5/h1-2H,(H2,6,7,8,9,10)
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 136.11 g/mol | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Hypoxanthine None | Legacy Database |
| cas-canonical-smile | O=C1N=CNC=2N=CNC12 None | Legacy Database |
| cas-inchi | InChI=1S/C5H4N4O/c10-5-3-4(7-1-6-3)8-2-9-5/h1-2H,(H2,6,7,8,9,10) None | Legacy Database |
| cas-inchi-key | InChIKey=FDGQSTZJBFJUBT-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 150 °C (decomp) None | Legacy Database |
| cas-name | Hypoxanthine None | Legacy Database |
| wikipedia-name | Hypoxanthine None | Legacy Database |
| LogP | 0.058499999999999774 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 136.114 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 136.038510748 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 10 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 4 count | RDKit |
| Hydrogen Bond Donors | 2 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 2 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 74.69 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 33.3485 | RDKit |
