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Molecule
7-Deazaadenine
CAS: 1500-85-2 · C6H6N4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1500-85-2
- Molecular Formula
- C6H6N4
- Molecular Mass
- 134.14 g/mol
Identifiers
CAS Registry Number
1500-85-2
SMILES
Nc1nc[nH]c2nccc1-2
InChI Key
PEHVGBZKEYRQSX-UHFFFAOYSA-N
InChI
InChI=1S/C6H6N4/c7-5-4-1-2-8-6(4)10-3-9-5/h1-3H,(H3,7,8,9,10)
Names and Synonyms
- 7-Deazaadenine Systematic Name
- 7H-Pyrrolo[2,3-d]pyrimidin-4-amine Synonym
- 1H-Pyrrolo[2,3-d]pyrimidine, 4-amino- Synonym
- 7-Deazaadenine Synonym
- 4-Aminopyrrolo[2,3-d]pyrimidine Synonym
- 7H-Pyrrolo[2,3-d]pyrimidine, 4-amino- Synonym
- 1H-Pyrrolo[2,3-d]pyrimidin-4-amine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 134.14 g/mol | CAS Common Chemistry |
| 134.14199999999997 g/mol | RDKit | |
| 134.142 g/mol | RDKit | |
| 135.15 g/mol | chempirical lib | |
| Canonical SMILES | N=1C=NC=2NC=CC2C1N | CAS Common Chemistry |
| InChI | InChI=1S/C6H6N4/c7-5-4-1-2-8-6(4)10-3-9-5/h1-3H,(H3,7,8,9,10) | CAS Common Chemistry |
| InChI Key | InChIKey=PEHVGBZKEYRQSX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 254-255 °C | CAS Common Chemistry |
| Name | 7-Deazaadenine | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 67.59 Ų | RDKit |
| 62.74 Ų | chempirical lib | |
| LogP | 0.4917000000000001 | RDKit |
| 0.4917 | RDKit | |
| Molar Refractivity | 37.417100000000005 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 134.059246192 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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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 = 134.14 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H6N4.
