Back to Search
Molecule
7-Deazaxanthine
CAS: 39929-79-8 · C6H5N3O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 39929-79-8
- Molecular Formula
- C6H5N3O2
- Molecular Mass
- 151.13 g/mol
Identifiers
CAS Registry Number
39929-79-8
SMILES
Oc1nc(O)c2cc[nH]c2n1
InChI Key
HASUWNAFLUMMFI-UHFFFAOYSA-N
InChI
InChI=1S/C6H5N3O2/c10-5-3-1-2-7-4(3)8-6(11)9-5/h1-2H,(H3,7,8,9,10,11)
Names and Synonyms
- 7-Deazaxanthine Synonym
- 1H-Pyrrolo[2,3-d]pyrimidine-2,4(3H,7H)-dione Synonym
- 7H-Pyrrolo[2,3-d]pyrimidine-2,4-diol Synonym
- 7-Deazaxanthine Synonym
- 1,7-Dihydropyrrolo[2,3-d]pyrimidine-2,4-dione Synonym
- 1,7-Dihydro-pyrrolo[2,3-d]pyrimidine-2,4-dione Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 151.13 g/mol | CAS Common Chemistry |
| 151.12499999999997 g/mol | RDKit | |
| 151.125 g/mol | RDKit | |
| 152.133 g/mol | chempirical lib | |
| Canonical SMILES | O=C1NC(=O)C=2C=CNC2N1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H5N3O2/c10-5-3-1-2-7-4(3)8-6(11)9-5/h1-2H,(H3,7,8,9,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=HASUWNAFLUMMFI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | >330 °C @ Solvent: Water | CAS Common Chemistry |
| Name | 7-Deazaxanthine | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 82.03000000000002 Ų | RDKit |
| 82.03 Ų | RDKit | |
| 76.85 Ų | chempirical lib | |
| LogP | 0.36909999999999976 | RDKit |
| 0.3691 | RDKit | |
| Molar Refractivity | 37.21830000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 151.0381764 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 151.13 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H5N3O2.
