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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
Names and Synonyms:
7-Deazahypoxanthine
4H-Pyrrolo[2,3-d]pyrimidin-4-one, 3,7-dihydro-
7H-Pyrrolo[2,3-d]pyrimidin-4-ol
4H-Pyrrolo[2,3-d]pyrimidin-4-one, 1,7-dihydro-
3,7-Dihydro-4H-pyrrolo[2,3-d]pyrimidin-4-one
7-Deazahypoxanthine
NSC 124164
NSC 59251
1H-Pyrrolo[2,3-d]pyrimidin-4-ol
1,7-Dihydropyrrolo[2,3-d]pyrimidin-4-one
1H,4H,7H-Pyrrolo[2,3-d]pyrimidin-4-one
Identifiers:
SMILES:
Oc1ncnc2[nH]ccc12
InChI:
InChI=1S/C6H5N3O/c10-6-4-1-2-7-5(4)8-3-9-6/h1-3H,(H2,7,8,9,10)
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 135.13 g/mol | CAS Common Chemistry |
| 135.12599999999998 g/mol | RDKit | |
| 135.04326178 g/mol | RDKit | |
| 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 |
| LogP | 0.6634999999999998 | RDKit |
| Molar Refractivity | 35.55350000000001 | RDKit |
