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Molecule
7-Deazahypoxanthine
CAS: 3680-71-5 · C6H5N3O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 3680-71-5
- Molecular Formula
- C6H5N3O
- Molecular Mass
- 135.13 g/mol
Identifiers
CAS Registry Number
3680-71-5
SMILES
Oc1ncnc2[nH]ccc12
InChI Key
FBMZEITWVNHWJW-UHFFFAOYSA-N
InChI
InChI=1S/C6H5N3O/c10-6-4-1-2-7-5(4)8-3-9-6/h1-3H,(H2,7,8,9,10)
Names and Synonyms
- 7-Deazahypoxanthine Systematic Name
- 4H-Pyrrolo[2,3-d]pyrimidin-4-one, 3,7-dihydro- Synonym
- 7H-Pyrrolo[2,3-d]pyrimidin-4-ol Synonym
- 4H-Pyrrolo[2,3-d]pyrimidin-4-one, 1,7-dihydro- Synonym
- 3,7-Dihydro-4H-pyrrolo[2,3-d]pyrimidin-4-one Synonym
- 7-Deazahypoxanthine Synonym
- NSC 124164 Synonym
- NSC 59251 Synonym
- 1H-Pyrrolo[2,3-d]pyrimidin-4-ol Synonym
- 1,7-Dihydropyrrolo[2,3-d]pyrimidin-4-one Synonym
- 1H,4H,7H-Pyrrolo[2,3-d]pyrimidin-4-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 135.13 g/mol | CAS Common Chemistry |
| 135.12599999999998 g/mol | RDKit | |
| 135.126 g/mol | RDKit | |
| 136.134 g/mol | chempirical lib | |
| Canonical SMILES | O=C1N=CNC=2NC=CC12 | CAS Common Chemistry |
| InChI | InChI=1S/C6H5N3O/c10-6-4-1-2-7-5(4)8-3-9-6/h1-3H,(H2,7,8,9,10) | CAS Common Chemistry |
| InChI Key | InChIKey=FBMZEITWVNHWJW-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 7-Deazahypoxanthine | 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 | 2 | RDKit |
| Topological Polar Surface Area | 61.800000000000004 Ų | RDKit |
| 61.8 Ų | RDKit | |
| 56.95 Ų | chempirical lib | |
| LogP | 0.6634999999999998 | RDKit |
| 0.6635 | RDKit | |
| Molar Refractivity | 35.55350000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 135.04326178 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 C6H5N3O.
