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Molecule
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
Identifiers
CAS Registry Number
68-94-0
SMILES
Oc1ncnc2[nH]cnc12
InChI Key
FDGQSTZJBFJUBT-UHFFFAOYSA-N
InChI
InChI=1S/C5H4N4O/c10-5-3-4(7-1-6-3)8-2-9-5/h1-2H,(H2,6,7,8,9,10)
Names and Synonyms
- Hypoxanthine Common Name
- 6H-Purin-6-one, 1,9-dihydro- Synonym
- Hypoxanthine Synonym
- 6H-Purin-6-one, 1,7-dihydro- Synonym
- 1,9-Dihydro-6H-purin-6-one Synonym
- Purin-6(3H)-one Synonym
- 9H-Purin-6(1H)-one Synonym
- Sarcine Synonym
- Sarkin Synonym
- Sarkine Synonym
- Purin-6(1H)-one Synonym
- 6-Hydroxypurine Synonym
- 6-Oxopurine Synonym
- 6-Hydroxy-1H-purine Synonym
- 9H-Purin-6-ol Synonym
- Purin-6-ol Synonym
- 3H-Purin-6-ol Synonym
- Hypoxanthine enol Synonym
- 1H,7H-Hypoxanthine Synonym
- NSC 129419 Synonym
- NSC 14665 Synonym
- 1H,9H-Hypoxanthine Synonym
- 1H-Purin-6(9H)-one Synonym
- 1,9-Dihydro-purin-6-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 136.11 g/mol | CAS Common Chemistry |
| 136.114 g/mol | RDKit | |
| 137.122 g/mol | chempirical lib | |
| 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 |
| 69.31 Ų | chempirical lib | |
| LogP | 0.058499999999999774 | RDKit |
| 0.0585 | RDKit | |
| Molar Refractivity | 33.3485 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 136.038510748 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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140
120
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60
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.
External Resources
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MW = 136.11 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H4N4O.
