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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 Mass:
136.11 g/mol
Names and Synonyms:
Hypoxanthine
6H-Purin-6-one, 1,9-dihydro-
Hypoxanthine
6H-Purin-6-one, 1,7-dihydro-
1,9-Dihydro-6H-purin-6-one
Purin-6(3H)-one
9H-Purin-6(1H)-one
Sarcine
Sarkin
Sarkine
Purin-6(1H)-one
6-Hydroxypurine
6-Oxopurine
6-Hydroxy-1H-purine
9H-Purin-6-ol
Purin-6-ol
3H-Purin-6-ol
Hypoxanthine enol
1H,7H-Hypoxanthine
NSC 129419
NSC 14665
1H,9H-Hypoxanthine
1H-Purin-6(9H)-one
1,9-Dihydro-purin-6-one
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)
Key Properties
Melting Point
150 °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 | 136.11 g/mol | CAS Common Chemistry |
| 136.114 g/mol | RDKit | |
| 136.038510748 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Hypoxanthine | CAS Common Chemistry |
| Canonical SMILES | O=C1N=CNC=2N=CNC12 | CAS Common Chemistry |
| InChI | InChI=1S/C5H4N4O/c10-5-3-4(7-1-6-3)8-2-9-5/h1-2H,(H2,6,7,8,9,10) | CAS Common Chemistry |
| InChI Key | InChIKey=FDGQSTZJBFJUBT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 150 °C (decomp) | CAS Common Chemistry |
| Name | Hypoxanthine | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 74.69 Ų | RDKit |
| LogP | 0.058499999999999774 | RDKit |
| Molar Refractivity | 33.3485 | RDKit |
