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Molecule
1H-Pyrazolo[3,4-D]Pyrimidin-4-Amine
CAS: 2380-63-4 · C5H5N5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2380-63-4
- Molecular Formula
- C5H5N5
- Molecular Mass
- 135.13 g/mol
Identifiers
CAS Registry Number
2380-63-4
SMILES
N=c1ncnc2[nH][nH]cc1-2
InChI Key
LHCPRYRLDOSKHK-UHFFFAOYSA-N
InChI
InChI=1S/C5H5N5/c6-4-3-1-9-10-5(3)8-2-7-4/h1-2H,(H3,6,7,8,9,10)
Names and Synonyms
- 1H-Pyrazolo[3,4-D]Pyrimidin-4-Amine Systematic Name
- 1H-Pyrazolo[3,4-d]pyrimidin-4-amine Synonym
- 1H-Pyrazolo[3,4-d]pyrimidine, 4-amino- Synonym
- 4-Aminopyrazolo[3,4-d]pyrimidine Synonym
- 4-Amino-1H-pyrazolo[3,4-d]pyrimidine Synonym
- 8-Aza-7-deazaadenine Synonym
- 1H-Pyrazolo[3,4-d]pyrimidin-4-ylamine Synonym
- NSC 1393 Synonym
- 7-Deaza-8-azaadenine Synonym
- 7-Deaza-8-aza-adenine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 135.13 g/mol | CAS Common Chemistry |
| 136.138 g/mol | chempirical lib | |
| Canonical SMILES | N1=CC=2C(=NC=NC2N1)N | CAS Common Chemistry |
| InChI | InChI=1S/C5H5N5/c6-4-3-1-9-10-5(3)8-2-7-4/h1-2H,(H3,6,7,8,9,10) | CAS Common Chemistry |
| InChI Key | InChIKey=LHCPRYRLDOSKHK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 353-356 °C | CAS Common Chemistry |
| Name | 1H-Pyrazolo[3,4-d]pyrimidin-4-amine | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 81.21000000000001 Ų | RDKit |
| 81.21 Ų | RDKit | |
| LogP | -0.2829300000000003 | RDKit |
| -0.2829 | RDKit | |
| Molar Refractivity | 33.2101 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 135.05449516 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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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 = 135.13 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H5N5.
