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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 Weight:
135.12599999999998 g/mol
Names and Synonyms:
7-Deazahypoxanthine
1H,4H,7H-Pyrrolo[2,3-d]pyrimidin-4-one
1,7-Dihydropyrrolo[2,3-d]pyrimidin-4-one
1H-Pyrrolo[2,3-d]pyrimidin-4-ol
NSC 59251
NSC 124164
7-Deazahypoxanthine
3,7-Dihydro-4H-pyrrolo[2,3-d]pyrimidin-4-one
4H-Pyrrolo[2,3-d]pyrimidin-4-one, 1,7-dihydro-
7H-Pyrrolo[2,3-d]pyrimidin-4-ol
4H-Pyrrolo[2,3-d]pyrimidin-4-one, 3,7-dihydro-
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 135.13 g/mol | Legacy Database |
| cas-canonical-smile | O=C1N=CNC=2NC=CC12 None | Legacy Database |
| cas-inchi | InChI=1S/C6H5N3O/c10-6-4-1-2-7-5(4)8-3-9-6/h1-3H,(H2,7,8,9,10) None | Legacy Database |
| cas-inchi-key | InChIKey=FBMZEITWVNHWJW-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 7-Deazahypoxanthine None | Legacy Database |
| LogP | 0.6634999999999998 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 135.12599999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 135.04326178 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 10 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 2 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 2 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 61.800000000000004 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 35.55350000000001 | RDKit |
