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Molecule
Guanine
CAS: 73-40-5 · C5H5N5O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 73-40-5
- Molecular Formula
- C5H5N5O
- Molecular Mass
- 151.13 g/mol
Identifiers
CAS Registry Number
73-40-5
SMILES
N=c1nc(O)c2nc[nH]c2[nH]1
InChI Key
UYTPUPDQBNUYGX-UHFFFAOYSA-N
InChI
InChI=1S/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)
Names and Synonyms
- Guanine Synonym
- 6H-Purin-6-one, 2-amino-1,9-dihydro- Synonym
- Guanine Synonym
- 6H-Purin-6-one, 2-amino-1,7-dihydro- Synonym
- 2-Amino-1,9-dihydro-6H-purin-6-one Synonym
- C.I. 75170 Synonym
- 2-Aminohypoxanthine Synonym
- C.I. Natural White 1 Synonym
- Hypoxanthine, 2-amino- Synonym
- Pearl Essence Synonym
- Stella Polaris Synonym
- 2-Amino-6-hydroxypurine Synonym
- 2-Amino-6-hydroxy-1H-purine Synonym
- Guanine enol Synonym
- Dew Pearl Synonym
- Naturon Synonym
- Guanin Synonym
- Mearlmaid Synonym
- Natural Pearl Essence Synonym
- Natural White 1 Synonym
- Mearlmaid AA Synonym
- 9H-Guanine Synonym
- 2-Amino-6,7-dihydro-1H-purin-6-one Synonym
- 2-Imino-2,3-dihydro-1H-purin-6-ol Synonym
- 2-Amino-6,7-dihydro-3H-purin-6-one Synonym
- 2-Amino-1H-purin-6(7H)-one Synonym
- 2-Amino-9H-purin-6-ol Synonym
- 2-Amino-3,7-dihydropurin-6-one Synonym
- 2-Amino-6,9-dihydro-3H-purin-6-one Synonym
- 2-Amino-1,9-dihydro-purin-6-one Synonym
- 2-Amino-6,9-dihydro-1H-purin-6-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 151.13 g/mol | CAS Common Chemistry |
| 151.129 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Guanine | CAS Common Chemistry |
| Canonical SMILES | O=C1N=C(N)NC=2N=CNC12 | CAS Common Chemistry |
| InChI | InChI=1S/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=UYTPUPDQBNUYGX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 360 °C (decomp) | CAS Common Chemistry |
| Name | Guanine | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 101.44 Ų | RDKit |
| LogP | -0.5289300000000001 | RDKit |
| -0.5289 | RDKit | |
| Molar Refractivity | 35.7589 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 151.04940978 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| 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 = 151.13 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H5N5O.
