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Molecule
Isoguanine
CAS: 3373-53-3 · C5H5N5O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 3373-53-3
- Molecular Formula
- C5H5N5O
- Molecular Mass
- 151.13 g/mol
Identifiers
CAS Registry Number
3373-53-3
SMILES
Nc1nc(O)[nH]c2ncnc1-2
InChI Key
DRAVOWXCEBXPTN-UHFFFAOYSA-N
InChI
InChI=1S/C5H5N5O/c6-3-2-4(8-1-7-2)10-5(11)9-3/h1H,(H4,6,7,8,9,10,11)
Names and Synonyms
- Isoguanine Synonym
- 2H-Purin-2-one, 6-amino-3,7-dihydro- Synonym
- Isoguanine Synonym
- 2H-Purin-2-one, 6-amino-1,3-dihydro- Synonym
- 6-Amino-3,7-dihydro-2H-purin-2-one Synonym
- 2-Oxyadenine Synonym
- Guanopterin Synonym
- 2-Hydroxyadenine Synonym
- 2-Hydroxy-6-aminopurine Synonym
- 6-Amino-2-hydroxypurine Synonym
- 2-Oxoadenine Synonym
- NSC 241501 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 151.13 g/mol | CAS Common Chemistry |
| 151.12899999999996 g/mol | RDKit | |
| 151.129 g/mol | RDKit | |
| 152.137 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Isoguanine | CAS Common Chemistry |
| Canonical SMILES | O=C1N=C(N)C=2NC=NC2N1 | CAS Common Chemistry |
| InChI | InChI=1S/C5H5N5O/c6-3-2-4(8-1-7-2)10-5(11)9-3/h1H,(H4,6,7,8,9,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=DRAVOWXCEBXPTN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | >360 °C | CAS Common Chemistry |
| Name | Isoguanine | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 100.71000000000001 Ų | RDKit |
| 100.71 Ų | RDKit | |
| 95.33 Ų | chempirical lib | |
| LogP | -0.40769999999999995 | RDKit |
| -0.4077 | RDKit | |
| Molar Refractivity | 36.8769 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
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
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.
